4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

C15H19ClFNO2 — CID 104964094

IUPAC4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2cccc(Cl)c2F)CC1
InChIInChI=1S/C15H19ClFNO2/c16-13-3-1-2-12(14(13)17)9-18-8-10-4-6-11(7-5-10)15(19)20/h1-3,10-11,18H,4-9H2,(H,19,20)
InChIKeyYJZCVGMXINGERF-UHFFFAOYSA-N
MW299.77 g/mol
LogP3.46
Rot. Bonds5

About 4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 104964094) has the molecular formula C15H19ClFNO2 and a molecular weight of 299.77 g/mol. Its IUPAC name is 4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID104964094
Molecular FormulaC15H19ClFNO2
Molecular Weight299.77 g/mol
Exact Mass299.11
IUPAC Name4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCc2cccc(Cl)c2F)CC1
InChIInChI=1S/C15H19ClFNO2/c16-13-3-1-2-12(14(13)17)9-18-8-10-4-6-11(7-5-10)15(19)20/h1-3,10-11,18H,4-9H2,(H,19,20)
InChIKeyYJZCVGMXINGERF-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.77
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 104964094) is 4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCc2cccc(Cl)c2F)CC1.
What is the InChIKey of 4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is YJZCVGMXINGERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFNO2/c16-13-3-1-2-12(14(13)17)9-18-8-10-4-6-11(7-5-10)15(19)20/h1-3,10-11,18H,4-9H2,(H,19,20).
What are the key properties of 4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 299.77 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-2-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104964094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).