1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol

C102H153BrF2O12 — CID 158307753

IUPAC1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol
SMILESCCCC(O)c1cc(OCC2CCCCC2)ccc1Br.CCCC(O)c1cccc(OCC2CCC(F)(F)CC2)c1.CCCCc1cc(CO)cc(OCC2CCCCC2)c1.CCCCc1cccc(OCC2CCCCO2)c1.CCCCc1cccc(OC[C@@H]2CCCC[C@H]2O)c1.CCCCc1cccc(OC[C@H]2CCCC[C@H]2O)c1
InChIInChI=1S/C18H28O2.C17H25BrO2.C17H24F2O2.2C17H26O2.C16H24O2/c1-2-3-7-16-10-17(13-19)12-18(11-16)20-14-15-8-5-4-6-9-15;1-2-6-17(19)15-11-14(9-10-16(15)18)20-12-13-7-4-3-5-8-13;1-2-4-16(20)14-5-3-6-15(11-14)21-12-13-7-9-17(18,19)10-8-13;2*1-2-3-7-14-8-6-10-16(12-14)19-13-15-9-4-5-11-17(15)18;1-2-3-7-14-8-6-10-15(12-14)18-13-16-9-4-5-11-17-16/h10-12,15,19H,2-9,13-14H2,1H3;9-11,13,17,19H,2-8,12H2,1H3;3,5-6,11,13,16,20H,2,4,7-10,12H2,1H3;2*6,8,10,12,15,17-18H,2-5,7,9,11,13H2,1H3;6,8,10,12,16H,2-5,7,9,11,13H2,1H3/t;;;15-,17+;15-,17-;/m...01./s1
InChIKeyGNHKMUFOONLWNO-XACDHXNTSA-N
MW1689.23 g/mol
LogP26.34
Rot. Bonds37

About 1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol

1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol (PubChem CID 158307753) has the molecular formula C102H153BrF2O12 and a molecular weight of 1689.23 g/mol. Its IUPAC name is 1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol
PubChem CID158307753
Molecular FormulaC102H153BrF2O12
Molecular Weight1689.23 g/mol
Exact Mass1687.05
IUPAC Name1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol
SMILESCCCC(O)c1cc(OCC2CCCCC2)ccc1Br.CCCC(O)c1cccc(OCC2CCC(F)(F)CC2)c1.CCCCc1cc(CO)cc(OCC2CCCCC2)c1.CCCCc1cccc(OCC2CCCCO2)c1.CCCCc1cccc(OC[C@@H]2CCCC[C@H]2O)c1.CCCCc1cccc(OC[C@H]2CCCC[C@H]2O)c1
InChIInChI=1S/C18H28O2.C17H25BrO2.C17H24F2O2.2C17H26O2.C16H24O2/c1-2-3-7-16-10-17(13-19)12-18(11-16)20-14-15-8-5-4-6-9-15;1-2-6-17(19)15-11-14(9-10-16(15)18)20-12-13-7-4-3-5-8-13;1-2-4-16(20)14-5-3-6-15(11-14)21-12-13-7-9-17(18,19)10-8-13;2*1-2-3-7-14-8-6-10-16(12-14)19-13-15-9-4-5-11-17(15)18;1-2-3-7-14-8-6-10-15(12-14)18-13-16-9-4-5-11-17-16/h10-12,15,19H,2-9,13-14H2,1H3;9-11,13,17,19H,2-8,12H2,1H3;3,5-6,11,13,16,20H,2,4,7-10,12H2,1H3;2*6,8,10,12,15,17-18H,2-5,7,9,11,13H2,1H3;6,8,10,12,16H,2-5,7,9,11,13H2,1H3/t;;;15-,17+;15-,17-;/m...01./s1
InChIKeyGNHKMUFOONLWNO-XACDHXNTSA-N
XLogP26.34
TPSA165.76 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds37
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001689.23
LogP ≤ 526.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol (CID 158307753) is 1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol is CCCC(O)c1cc(OCC2CCCCC2)ccc1Br.CCCC(O)c1cccc(OCC2CCC(F)(F)CC2)c1.CCCCc1cc(CO)cc(OCC2CCCCC2)c1.CCCCc1cccc(OCC2CCCCO2)c1.CCCCc1cccc(OC[C@@H]2CCCC[C@H]2O)c1.CCCCc1cccc(OC[C@H]2CCCC[C@H]2O)c1.
What is the InChIKey of 1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol?
The InChIKey is GNHKMUFOONLWNO-XACDHXNTSA-N. The full InChI is InChI=1S/C18H28O2.C17H25BrO2.C17H24F2O2.2C17H26O2.C16H24O2/c1-2-3-7-16-10-17(13-19)12-18(11-16)20-14-15-8-5-4-6-9-15;1-2-6-17(19)15-11-14(9-10-16(15)18)20-12-13-7-4-3-5-8-13;1-2-4-16(20)14-5-3-6-15(11-14)21-12-13-7-9-17(18,19)10-8-13;2*1-2-3-7-14-8-6-10-16(12-14)19-13-15-9-4-5-11-17(15)18;1-2-3-7-14-8-6-10-15(12-14)18-13-16-9-4-5-11-17-16/h10-12,15,19H,2-9,13-14H2,1H3;9-11,13,17,19H,2-8,12H2,1H3;3,5-6,11,13,16,20H,2,4,7-10,12H2,1H3;2*6,8,10,12,15,17-18H,2-5,7,9,11,13H2,1H3;6,8,10,12,16H,2-5,7,9,11,13H2,1H3/t;;;15-,17+;15-,17-;/m...01./s1.
What are the key properties of 1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol?
1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol has a molecular weight of 1689.23 g/mol, XLogP of 26.34, 37 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(cyclohexylmethoxy)phenyl]butan-1-ol;[3-butyl-5-(cyclohexylmethoxy)phenyl]methanol;2-[(3-butylphenoxy)methyl]oxane;cis-(1R,2S)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol;1-[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]butan-1-ol;trans-(1R,2R)-2-[(3-butylphenoxy)methyl]cyclohexan-1-ol is sourced from PubChem (CID 158307753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).