1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol

C15H20BrFO — CID 106644450

IUPAC1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(c2cccc(Br)c2F)CC1
InChIInChI=1S/C15H20BrFO/c1-14(2)7-4-8-15(18,10-9-14)11-5-3-6-12(16)13(11)17/h3,5-6,18H,4,7-10H2,1-2H3
InChIKeyKLBIHRIOQXLZJA-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.77
Rot. Bonds1

About 1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol

1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol (PubChem CID 106644450) has the molecular formula C15H20BrFO and a molecular weight of 315.23 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol
PubChem CID106644450
Molecular FormulaC15H20BrFO
Molecular Weight315.23 g/mol
Exact Mass314.07
IUPAC Name1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol
SMILESCC1(C)CCCC(O)(c2cccc(Br)c2F)CC1
InChIInChI=1S/C15H20BrFO/c1-14(2)7-4-8-15(18,10-9-14)11-5-3-6-12(16)13(11)17/h3,5-6,18H,4,7-10H2,1-2H3
InChIKeyKLBIHRIOQXLZJA-UHFFFAOYSA-N
XLogP4.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-2-fluorophenyl)-3,3,5,5-tetramethylcyclohexan-1-ol
CID 106644568
1-(3-bromo-2-fluorophenyl)-4-propan-2-ylcycloheptan-1-ol
CID 106644452
1-(3-bromo-2-fluorophenyl)-3-methylcyclohexan-1-ol
CID 106644257
4,4-dimethyl-1-(2,3,4-trifluorophenyl)cycloheptan-1-ol
CID 65085438
4,4-dimethyl-1-(2-methylphenyl)cycloheptan-1-ol
CID 65086146
3-(3-bromo-2-fluorophenyl)azetidin-3-ol
CID 106644465
1-(2-fluoro-3-methylphenyl)cyclopropan-1-ol
CID 81477688
1-(2-fluoro-4-methoxyphenyl)-4,4-dimethylcycloheptan-1-ol
CID 103395024
1-(3-bromo-2,4-dimethoxyphenyl)-4,4-dimethylcycloheptan-1-ol
CID 103522872
3-(3-bromo-2-fluorophenyl)-2-methylthian-3-ol
CID 106644484
1-(2-fluoro-3-methoxyphenyl)cyclopropan-1-ol
CID 83808255
1-(2-fluoro-3-methoxyphenyl)-3,3-dimethylcyclopentan-1-ol
CID 82805652

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol (CID 106644450) is 1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol is CC1(C)CCCC(O)(c2cccc(Br)c2F)CC1.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol?
The InChIKey is KLBIHRIOQXLZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFO/c1-14(2)7-4-8-15(18,10-9-14)11-5-3-6-12(16)13(11)17/h3,5-6,18H,4,7-10H2,1-2H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol?
1-(3-bromo-2-fluorophenyl)-4,4-dimethylcycloheptan-1-ol has a molecular weight of 315.23 g/mol, XLogP of 4.77, 1 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)-4,4-dimethylcycloheptan-1-ol is sourced from PubChem (CID 106644450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).