3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid

C14H17BrFNO2 — CID 81441131

IUPAC3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C14H17BrFNO2/c15-12-5-4-9(6-13(12)16)8-17-11-3-1-2-10(7-11)14(18)19/h4-6,10-11,17H,1-3,7-8H2,(H,18,19)
InChIKeyUSKFCPYYPKUARC-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.32
Rot. Bonds4

About 3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid

3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 81441131) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID81441131
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(NCc2ccc(Br)c(F)c2)C1
InChIInChI=1S/C14H17BrFNO2/c15-12-5-4-9(6-13(12)16)8-17-11-3-1-2-10(7-11)14(18)19/h4-6,10-11,17H,1-3,7-8H2,(H,18,19)
InChIKeyUSKFCPYYPKUARC-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid (CID 81441131) is 3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(NCc2ccc(Br)c(F)c2)C1.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is USKFCPYYPKUARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c15-12-5-4-9(6-13(12)16)8-17-11-3-1-2-10(7-11)14(18)19/h4-6,10-11,17H,1-3,7-8H2,(H,18,19).
What are the key properties of 3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid?
3-[(4-bromo-3-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 3-[(4-bromo-3-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81441131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).