1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid

C14H16BrFO2 — CID 65400296

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
SMILESCC1CCC(Cc2cc(Br)ccc2F)(C(=O)O)C1
InChIInChI=1S/C14H16BrFO2/c1-9-4-5-14(7-9,13(17)18)8-10-6-11(15)2-3-12(10)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyCZQQBKRXCYYGMI-UHFFFAOYSA-N
MW315.18 g/mol
LogP4.02
Rot. Bonds3

About 1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid

1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid (PubChem CID 65400296) has the molecular formula C14H16BrFO2 and a molecular weight of 315.18 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
PubChem CID65400296
Molecular FormulaC14H16BrFO2
Molecular Weight315.18 g/mol
Exact Mass314.03
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
SMILESCC1CCC(Cc2cc(Br)ccc2F)(C(=O)O)C1
InChIInChI=1S/C14H16BrFO2/c1-9-4-5-14(7-9,13(17)18)8-10-6-11(15)2-3-12(10)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyCZQQBKRXCYYGMI-UHFFFAOYSA-N
XLogP4.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 65393710
1-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65424139
1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylic acid
CID 66023748
1-[(2,4-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65401902
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentan-1-ol
CID 65153621
4-[(5-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 55178564
1-[(2,3-difluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65400694
1-[(2-bromophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid
CID 65402725
3-[(5-bromo-2-fluorophenyl)methyl]oxetane-3-carboxylic acid
CID 116930153
1-[(5-bromo-2-fluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 62595059
1-[(2-bromo-4-fluorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65393451
1-[(4-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65425496

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid (CID 65400296) is 1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid is CC1CCC(Cc2cc(Br)ccc2F)(C(=O)O)C1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
The InChIKey is CZQQBKRXCYYGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO2/c1-9-4-5-14(7-9,13(17)18)8-10-6-11(15)2-3-12(10)16/h2-3,6,9H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid?
1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid has a molecular weight of 315.18 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-3-methylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 65400296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).