4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid

C14H17BrFNO2 — CID 60810202

IUPAC4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc(F)ccc2Br)CC1
InChIInChI=1S/C14H17BrFNO2/c15-13-6-3-11(16)7-10(13)8-17-12-4-1-9(2-5-12)14(18)19/h3,6-7,9,12,17H,1-2,4-5,8H2,(H,18,19)
InChIKeyMRBDQEODYSMYQT-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.32
Rot. Bonds4

About 4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid

4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 60810202) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID60810202
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc(F)ccc2Br)CC1
InChIInChI=1S/C14H17BrFNO2/c15-13-6-3-11(16)7-10(13)8-17-12-4-1-9(2-5-12)14(18)19/h3,6-7,9,12,17H,1-2,4-5,8H2,(H,18,19)
InChIKeyMRBDQEODYSMYQT-UHFFFAOYSA-N
XLogP3.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-chloro-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 102616799
4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122034213
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
3-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 71967391
4-[(2-bromo-5-fluorophenyl)methylamino]piperidine-1-carboxamide
CID 54902697
N-[(2-bromo-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63452721
N-[(2-bromo-5-fluorophenyl)methyl]-3-(cyclopropylamino)propanamide
CID 54902470
N-[(2-bromo-5-fluorophenyl)methyl]cyclopent-3-en-1-amine
CID 115777600
N-[(2-bromo-5-fluorophenyl)methyl]spiro[4.5]decan-8-amine
CID 114817509
N-[(2-bromo-5-fluorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 64746999
4-[(4-bromo-2-methylphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 120509710
N-[(2-bromo-5-fluorophenyl)methyl]-1-ethylsulfonylpiperidin-4-amine
CID 103866090

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid (CID 60810202) is 4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2cc(F)ccc2Br)CC1.
What is the InChIKey of 4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is MRBDQEODYSMYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c15-13-6-3-11(16)7-10(13)8-17-12-4-1-9(2-5-12)14(18)19/h3,6-7,9,12,17H,1-2,4-5,8H2,(H,18,19).
What are the key properties of 4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 330.20 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60810202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).