2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid

C14H16BrFO2 — CID 81008326

IUPAC2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1c1cc(Br)ccc1F
InChIInChI=1S/C14H16BrFO2/c15-9-6-7-13(16)12(8-9)10-4-2-1-3-5-11(10)14(17)18/h6-8,10-11H,1-5H2,(H,17,18)
InChIKeyHSZMXHKIQOBFMH-UHFFFAOYSA-N
MW315.18 g/mol
LogP4.34
Rot. Bonds2

About 2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid

2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid (PubChem CID 81008326) has the molecular formula C14H16BrFO2 and a molecular weight of 315.18 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid
PubChem CID81008326
Molecular FormulaC14H16BrFO2
Molecular Weight315.18 g/mol
Exact Mass314.03
IUPAC Name2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1c1cc(Br)ccc1F
InChIInChI=1S/C14H16BrFO2/c15-9-6-7-13(16)12(8-9)10-4-2-1-3-5-11(10)14(17)18/h6-8,10-11H,1-5H2,(H,17,18)
InChIKeyHSZMXHKIQOBFMH-UHFFFAOYSA-N
XLogP4.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-bromo-2-fluorophenyl)cyclopentane-1-carboxylic acid
CID 81007752
2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid
CID 106943848
2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid
CID 79015259
trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887
2-(2-fluoro-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 81009348
3-(5-bromo-2-fluorophenyl)-2-methylcyclopentan-1-ol
CID 79740139
2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid
CID 82828421
(1S)-2-(4-bromo-2-fluorophenyl)cyclohexan-1-ol
CID 70306555
1-(2-aminocycloheptyl)-2-(5-bromo-2-fluorophenyl)ethanone
CID 116595335
2-(5-fluoro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 82782977
(2R)-2-[4-(4-bromophenyl)-2-(3,4-difluorophenyl)-1,3-oxazol-5-yl]cyclohexane-1-carboxylic acid
CID 118011220
2-(5-bromo-2-fluorophenyl)cyclobutan-1-amine
CID 81014478

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid (CID 81008326) is 2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1c1cc(Br)ccc1F.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid?
The InChIKey is HSZMXHKIQOBFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO2/c15-9-6-7-13(16)12(8-9)10-4-2-1-3-5-11(10)14(17)18/h6-8,10-11H,1-5H2,(H,17,18).
What are the key properties of 2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid?
2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid has a molecular weight of 315.18 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 81008326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).