1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol

C16H22BrFO — CID 79701739

IUPAC1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol
SMILESCC(C)C1CCC(O)(Cc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C16H22BrFO/c1-11(2)13-3-5-16(19,6-4-13)10-12-7-14(17)9-15(18)8-12/h7-9,11,13,19H,3-6,10H2,1-2H3
InChIKeyIHYKXGNDLOWDOQ-UHFFFAOYSA-N
MW329.25 g/mol
LogP4.71
Rot. Bonds3

About 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol

1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol (PubChem CID 79701739) has the molecular formula C16H22BrFO and a molecular weight of 329.25 g/mol. Its IUPAC name is 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol
PubChem CID79701739
Molecular FormulaC16H22BrFO
Molecular Weight329.25 g/mol
Exact Mass328.08
IUPAC Name1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol
SMILESCC(C)C1CCC(O)(Cc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C16H22BrFO/c1-11(2)13-3-5-16(19,6-4-13)10-12-7-14(17)9-15(18)8-12/h7-9,11,13,19H,3-6,10H2,1-2H3
InChIKeyIHYKXGNDLOWDOQ-UHFFFAOYSA-N
XLogP4.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-bromo-5-fluorophenyl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 79701214
1-[(3-bromo-5-fluorophenyl)methyl]-4-methylcycloheptan-1-ol
CID 79701481
1-[(3-bromo-5-fluorophenyl)methyl]-4-tert-butylcycloheptan-1-ol
CID 79699253
3-[(3-bromo-5-fluorophenyl)methyl]thietan-3-ol
CID 131076372
3-[(3-bromo-5-fluorophenyl)methyl]oxetan-3-ol
CID 164649441
1-[(2-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-ol
CID 65151763
1-[(3-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexan-1-ol
CID 63411417
1-[(3,4-dimethylphenyl)methyl]-4-propan-2-ylcyclohexan-1-ol
CID 63407188
1-[1-[(3-bromo-5-fluorophenyl)methyl]piperidin-4-yl]ethanol
CID 103728236
2-(3-bromo-5-fluorophenyl)-N-methyl-1-(4-propan-2-ylcyclohexyl)ethanamine
CID 79700039
1-[(3-bromo-5-fluorophenyl)methyl]cyclopropan-1-amine
CID 79711556
1-[(3,5-difluorophenyl)methyl]-4-(ethylamino)cyclohexan-1-ol
CID 105410690

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol?
The IUPAC name of 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol (CID 79701739) is 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol.
What is the SMILES notation for 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol?
The canonical SMILES for 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol is CC(C)C1CCC(O)(Cc2cc(F)cc(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol?
The InChIKey is IHYKXGNDLOWDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFO/c1-11(2)13-3-5-16(19,6-4-13)10-12-7-14(17)9-15(18)8-12/h7-9,11,13,19H,3-6,10H2,1-2H3.
What are the key properties of 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol?
1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol has a molecular weight of 329.25 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-fluorophenyl)methyl]-4-propan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 79701739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).