2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid

C14H15BrF2O2 — CID 106943848

IUPAC2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H15BrF2O2/c15-10-6-7-11(16)12(13(10)17)8-4-2-1-3-5-9(8)14(18)19/h6-9H,1-5H2,(H,18,19)
InChIKeyOUGOGIHRBANHJN-UHFFFAOYSA-N
MW333.17 g/mol
LogP4.48
Rot. Bonds2

About 2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid

2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid (PubChem CID 106943848) has the molecular formula C14H15BrF2O2 and a molecular weight of 333.17 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid
PubChem CID106943848
Molecular FormulaC14H15BrF2O2
Molecular Weight333.17 g/mol
Exact Mass332.02
IUPAC Name2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H15BrF2O2/c15-10-6-7-11(16)12(13(10)17)8-4-2-1-3-5-9(8)14(18)19/h6-9H,1-5H2,(H,18,19)
InChIKeyOUGOGIHRBANHJN-UHFFFAOYSA-N
XLogP4.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-difluoro-3-methylphenyl)cycloheptane-1-carboxylic acid
CID 82828421
2-(2,6-difluorophenyl)cyclopentane-1-carboxylic acid
CID 81008993
2-(5-bromo-2-fluorophenyl)cycloheptane-1-carboxylic acid
CID 81008326
2-(5-bromo-2-fluorophenyl)cyclopentane-1-carboxylic acid
CID 81007752
1-[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]-N-methylmethanamine
CID 106943912
N-[[2-(3-bromo-2,6-difluorophenyl)cycloheptyl]methyl]propan-2-amine
CID 106943915
trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887
4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 138680510
5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117491075
2-(2,5-dichlorophenyl)cycloheptane-1-carboxylic acid
CID 79015259
2-[(4-bromo-3-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 65436092
2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 106763779

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid (CID 106943848) is 2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1c1c(F)ccc(Br)c1F.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid?
The InChIKey is OUGOGIHRBANHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2O2/c15-10-6-7-11(16)12(13(10)17)8-4-2-1-3-5-9(8)14(18)19/h6-9H,1-5H2,(H,18,19).
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid?
2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid has a molecular weight of 333.17 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 106943848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).