1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol

C17H24BrFO — CID 65151763

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol
SMILESCC(C)C1CCCC(O)(Cc2cc(F)ccc2Br)CC1
InChIInChI=1S/C17H24BrFO/c1-12(2)13-4-3-8-17(20,9-7-13)11-14-10-15(19)5-6-16(14)18/h5-6,10,12-13,20H,3-4,7-9,11H2,1-2H3
InChIKeyARVFRPQMPVQCMK-UHFFFAOYSA-N
MW343.28 g/mol
LogP5.10
Rot. Bonds3

About 1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol

1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol (PubChem CID 65151763) has the molecular formula C17H24BrFO and a molecular weight of 343.28 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol
PubChem CID65151763
Molecular FormulaC17H24BrFO
Molecular Weight343.28 g/mol
Exact Mass342.10
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol
SMILESCC(C)C1CCCC(O)(Cc2cc(F)ccc2Br)CC1
InChIInChI=1S/C17H24BrFO/c1-12(2)13-4-3-8-17(20,9-7-13)11-14-10-15(19)5-6-16(14)18/h5-6,10,12-13,20H,3-4,7-9,11H2,1-2H3
InChIKeyARVFRPQMPVQCMK-UHFFFAOYSA-N
XLogP5.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.28
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-bromo-5-fluorophenyl)methyl]cyclopropan-1-ol
CID 117364001
1-[(2,4-difluorophenyl)methyl]-3-propan-2-ylcyclohexan-1-ol
CID 107449843
1-[(2-bromo-5-fluorophenyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 65147531
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylcycloheptan-1-ol
CID 65151801
4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol
CID 65153990
1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol
CID 79701739
2-(2-bromo-5-fluorophenyl)-1-(4,4-difluorocyclohexyl)ethanol
CID 105088370
1-[(3-methylphenyl)methyl]-4-propan-2-ylcycloheptan-1-ol
CID 65090870
1-[(5-fluoro-2-methylphenyl)methyl]cyclohexan-1-ol
CID 105372690
1-[(2,5-difluorophenyl)methyl]-4-propylcyclohexan-1-ol
CID 55186945
2-[(2-bromo-5-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalen-2-ol
CID 65146307
1-[(2-methoxyphenyl)methyl]-3-propan-2-ylcyclohexan-1-ol
CID 107449892

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol (CID 65151763) is 1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol is CC(C)C1CCCC(O)(Cc2cc(F)ccc2Br)CC1.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol?
The InChIKey is ARVFRPQMPVQCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrFO/c1-12(2)13-4-3-8-17(20,9-7-13)11-14-10-15(19)5-6-16(14)18/h5-6,10,12-13,20H,3-4,7-9,11H2,1-2H3.
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol?
1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol has a molecular weight of 343.28 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol is sourced from PubChem (CID 65151763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).