1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol

C68H104F4N2O3S — CID 159519574

IUPAC1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol
SMILESCC(C)C1CCC(CCC(O)(c2ccccc2)C(F)(F)F)CC1.CC(C)C1CCC(CCCc2ccc(F)cc2)CC1.CC(C)C1CCC(CN2CCS(=O)(=O)CC2)CC1.CC(C)C1CCC(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H27F3O.C18H27F.C17H23N.C14H27NO2S/c1-14(2)16-10-8-15(9-11-16)12-13-18(23,19(20,21)22)17-6-4-3-5-7-17;1-14(2)17-10-6-15(7-11-17)4-3-5-16-8-12-18(19)13-9-16;1-13(2)17-9-7-15(8-10-17)11-14-3-5-16(12-18)6-4-14;1-12(2)14-5-3-13(4-6-14)11-15-7-9-18(16,17)10-8-15/h3-7,14-16,23H,8-13H2,1-2H3;8-9,12-15,17H,3-7,10-11H2,1-2H3;3-6,13,15,17H,7-11H2,1-2H3;12-14H,3-11H2,1-2H3
InChIKeyMBQCWLFCOOXKDL-UHFFFAOYSA-N
MW1105.65 g/mol
LogP18.03
Rot. Bonds16

About 1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol

1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol (PubChem CID 159519574) has the molecular formula C68H104F4N2O3S and a molecular weight of 1105.65 g/mol. Its IUPAC name is 1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol.

Molecular Properties

Compound Name1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol
PubChem CID159519574
Molecular FormulaC68H104F4N2O3S
Molecular Weight1105.65 g/mol
Exact Mass1104.77
IUPAC Name1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol
SMILESCC(C)C1CCC(CCC(O)(c2ccccc2)C(F)(F)F)CC1.CC(C)C1CCC(CCCc2ccc(F)cc2)CC1.CC(C)C1CCC(CN2CCS(=O)(=O)CC2)CC1.CC(C)C1CCC(Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H27F3O.C18H27F.C17H23N.C14H27NO2S/c1-14(2)16-10-8-15(9-11-16)12-13-18(23,19(20,21)22)17-6-4-3-5-7-17;1-14(2)17-10-6-15(7-11-17)4-3-5-16-8-12-18(19)13-9-16;1-13(2)17-9-7-15(8-10-17)11-14-3-5-16(12-18)6-4-14;1-12(2)14-5-3-13(4-6-14)11-15-7-9-18(16,17)10-8-15/h3-7,14-16,23H,8-13H2,1-2H3;8-9,12-15,17H,3-7,10-11H2,1-2H3;3-6,13,15,17H,7-11H2,1-2H3;12-14H,3-11H2,1-2H3
InChIKeyMBQCWLFCOOXKDL-UHFFFAOYSA-N
XLogP18.03
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.65
LogP ≤ 518.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol?
The IUPAC name of 1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol (CID 159519574) is 1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol.
What is the SMILES notation for 1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol?
The canonical SMILES for 1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol is CC(C)C1CCC(CCC(O)(c2ccccc2)C(F)(F)F)CC1.CC(C)C1CCC(CCCc2ccc(F)cc2)CC1.CC(C)C1CCC(CN2CCS(=O)(=O)CC2)CC1.CC(C)C1CCC(Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol?
The InChIKey is MBQCWLFCOOXKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O.C18H27F.C17H23N.C14H27NO2S/c1-14(2)16-10-8-15(9-11-16)12-13-18(23,19(20,21)22)17-6-4-3-5-7-17;1-14(2)17-10-6-15(7-11-17)4-3-5-16-8-12-18(19)13-9-16;1-13(2)17-9-7-15(8-10-17)11-14-3-5-16(12-18)6-4-14;1-12(2)14-5-3-13(4-6-14)11-15-7-9-18(16,17)10-8-15/h3-7,14-16,23H,8-13H2,1-2H3;8-9,12-15,17H,3-7,10-11H2,1-2H3;3-6,13,15,17H,7-11H2,1-2H3;12-14H,3-11H2,1-2H3.
What are the key properties of 1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol?
1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol has a molecular weight of 1105.65 g/mol, XLogP of 18.03, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[3-(4-propan-2-ylcyclohexyl)propyl]benzene;4-[(4-propan-2-ylcyclohexyl)methyl]benzonitrile;4-[(4-propan-2-ylcyclohexyl)methyl]-1,4-thiazinane 1,1-dioxide;1,1,1-trifluoro-2-phenyl-4-(4-propan-2-ylcyclohexyl)butan-2-ol is sourced from PubChem (CID 159519574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).