1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol

C16H22BrFO — CID 106644452

IUPAC1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol
SMILESCC(C)C1CCCC(O)(c2cccc(Br)c2F)CC1
InChIInChI=1S/C16H22BrFO/c1-11(2)12-5-4-9-16(19,10-8-12)13-6-3-7-14(17)15(13)18/h3,6-7,11-12,19H,4-5,8-10H2,1-2H3
InChIKeyDGYUVDTZBOZXQA-UHFFFAOYSA-N
MW329.25 g/mol
LogP5.01
Rot. Bonds2

About 1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol

1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol (PubChem CID 106644452) has the molecular formula C16H22BrFO and a molecular weight of 329.25 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol
PubChem CID106644452
Molecular FormulaC16H22BrFO
Molecular Weight329.25 g/mol
Exact Mass328.08
IUPAC Name1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol
SMILESCC(C)C1CCCC(O)(c2cccc(Br)c2F)CC1
InChIInChI=1S/C16H22BrFO/c1-11(2)12-5-4-9-16(19,10-8-12)13-6-3-7-14(17)15(13)18/h3,6-7,11-12,19H,4-5,8-10H2,1-2H3
InChIKeyDGYUVDTZBOZXQA-UHFFFAOYSA-N
XLogP5.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.25
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-2-fluorophenyl)-3-methylcyclohexan-1-ol
CID 106644257
1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol
CID 106644450
1-(2-fluoro-3-methoxyphenyl)-4-propan-2-ylcyclohexan-1-ol
CID 82805715
1-(2-chlorophenyl)-4-propan-2-ylcycloheptan-1-ol
CID 65090612
1-(3-bromo-2,6-difluorophenyl)-4-propan-2-ylcyclohexan-1-ol
CID 106941217
1-(2-methoxyphenyl)-4-propan-2-ylcycloheptan-1-ol
CID 65090264
3-propan-2-yl-1-(2,3,4-trifluorophenyl)cyclohexan-1-ol
CID 107449831
1-(2,3-dimethylphenyl)-4-propan-2-ylcyclohexan-1-ol
CID 63406978
1-(3-bromo-2-fluorophenyl)-3,3,5,5-tetramethylcyclohexan-1-ol
CID 106644568
3-(3-bromo-2-fluorophenyl)azetidin-3-ol
CID 106644465
1-(4-cyclobutylphenyl)-4-propan-2-ylcycloheptan-1-ol
CID 116505382
1-(4-methyl-3-pyridinyl)-4-propan-2-ylcycloheptan-1-ol
CID 66272879

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol (CID 106644452) is 1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol is CC(C)C1CCCC(O)(c2cccc(Br)c2F)CC1.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol?
The InChIKey is DGYUVDTZBOZXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFO/c1-11(2)12-5-4-9-16(19,10-8-12)13-6-3-7-14(17)15(13)18/h3,6-7,11-12,19H,4-5,8-10H2,1-2H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol?
1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol has a molecular weight of 329.25 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol is sourced from PubChem (CID 106644452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).