4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid

C16H15ClFNO2 — CID 106700279

IUPAC4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
SMILESC[C@@H](NCc1ccc(C(=O)O)c(F)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H15ClFNO2/c1-10(12-3-2-4-13(17)8-12)19-9-11-5-6-14(16(20)21)15(18)7-11/h2-8,10,19H,9H2,1H3,(H,20,21)/t10-/m1/s1
InChIKeyMQCMRRRIXPJJAL-SNVBAGLBSA-N
MW307.75 g/mol
LogP4.03
Rot. Bonds5

About 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid

4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid (PubChem CID 106700279) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
PubChem CID106700279
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid
SMILESC[C@@H](NCc1ccc(C(=O)O)c(F)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H15ClFNO2/c1-10(12-3-2-4-13(17)8-12)19-9-11-5-6-14(16(20)21)15(18)7-11/h2-8,10,19H,9H2,1H3,(H,20,21)/t10-/m1/s1
InChIKeyMQCMRRRIXPJJAL-SNVBAGLBSA-N
XLogP4.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[[1-(3-fluorophenyl)ethylamino]methyl]benzoic acid
CID 106699898
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorophenol
CID 107685896
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid
CID 81366062
1-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 43080024
2-fluoro-4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 106699718
1-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 43181407
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 106816979
2-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259172
2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103259212
2-fluoro-4-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106700211
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 9307726
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103259185

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid (CID 106700279) is 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid is C[C@@H](NCc1ccc(C(=O)O)c(F)c1)c1cccc(Cl)c1.
What is the InChIKey of 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid?
The InChIKey is MQCMRRRIXPJJAL-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-10(12-3-2-4-13(17)8-12)19-9-11-5-6-14(16(20)21)15(18)7-11/h2-8,10,19H,9H2,1H3,(H,20,21)/t10-/m1/s1.
What are the key properties of 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid?
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid has a molecular weight of 307.75 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106700279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).