1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol

C16H22BrFO — CID 65151955

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H22BrFO/c1-15(2)6-3-7-16(19,9-8-15)11-12-4-5-13(17)10-14(12)18/h4-5,10,19H,3,6-9,11H2,1-2H3
InChIKeyUOSPCCWODJAOTJ-UHFFFAOYSA-N
MW329.25 g/mol
LogP4.85
Rot. Bonds2

About 1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol

1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol (PubChem CID 65151955) has the molecular formula C16H22BrFO and a molecular weight of 329.25 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol
PubChem CID65151955
Molecular FormulaC16H22BrFO
Molecular Weight329.25 g/mol
Exact Mass328.08
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H22BrFO/c1-15(2)6-3-7-16(19,9-8-15)11-12-4-5-13(17)10-14(12)18/h4-5,10,19H,3,6-9,11H2,1-2H3
InChIKeyUOSPCCWODJAOTJ-UHFFFAOYSA-N
XLogP4.85
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-bromo-2-fluorophenyl)methyl]-3,3-dimethylcyclohexan-1-ol
CID 65149503
1-[(4-bromo-2-fluorophenyl)methyl]-4-propylcycloheptan-1-ol
CID 65151861
1-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 65147432
1-[(4-bromo-2-chlorophenyl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 113471149
[1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 65392363
1-[(5-bromo-2-fluorophenyl)methyl]cycloheptan-1-ol
CID 65147295
1-[(4-chloro-2-fluorophenyl)methyl]cyclobutan-1-ol
CID 114852385
1-[(4-bromo-2-methylphenyl)methyl]cyclopropan-1-ol
CID 117354310
1-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65117845
1-[(2,5-dimethylphenyl)methyl]-4,4-dimethylcycloheptan-1-ol
CID 65085641
2-(4-bromo-2-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanol
CID 116755725
1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol
CID 65151856

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol (CID 65151955) is 1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol is CC1(C)CCCC(O)(Cc2ccc(Br)cc2F)CC1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol?
The InChIKey is UOSPCCWODJAOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFO/c1-15(2)6-3-7-16(19,9-8-15)11-12-4-5-13(17)10-14(12)18/h4-5,10,19H,3,6-9,11H2,1-2H3.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol?
1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol has a molecular weight of 329.25 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-4,4-dimethylcycloheptan-1-ol is sourced from PubChem (CID 65151955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).