4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid

C16H15ClFNO2 — CID 106699934

IUPAC4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNCCc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C16H15ClFNO2/c17-13-4-1-11(2-5-13)7-8-19-10-12-3-6-14(16(20)21)15(18)9-12/h1-6,9,19H,7-8,10H2,(H,20,21)
InChIKeyMCISIIQFIMAMFR-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.51
Rot. Bonds6

About 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid

4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid (PubChem CID 106699934) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid
PubChem CID106699934
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(CNCCc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C16H15ClFNO2/c17-13-4-1-11(2-5-13)7-8-19-10-12-3-6-14(16(20)21)15(18)9-12/h1-6,9,19H,7-8,10H2,(H,20,21)
InChIKeyMCISIIQFIMAMFR-UHFFFAOYSA-N
XLogP3.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

BM 15766
CID 6437849
2-[2-(4-chlorophenyl)ethylcarbamoyl]benzoic Acid
CID 3616161
4-(2-(4-(3-(4-Chlorophenyl)-2-propen-1-yl)-1-piperazinyl)ethyl)benzoic acid
CID 114892
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-fluorobenzoic acid
CID 24822643
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-fluorobenzoic acid
CID 24823130
4-[(4-Trifluoromethyl-benzoylamino)-methyl]-benzoic acid
CID 729657
4-((Benzylamino)methyl)benzoic acid
CID 275548
4-{[(4-Fluorobenzyl)amino]methyl}benzoic acid hydrochloride
CID 2985197
4-{[(3-Chlorobenzyl)amino]methyl}benzoic acid hydrochloride
CID 2989456
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-chlorobenzoic acid
CID 137641372
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-chlorobenzoic acid
CID 137644141
4-[(Z)-2-[(1S,4aR,6R,8aR)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-8a-methoxycarbonyl-3-methyl-4,4a,5,6-tetrahydro-1H-naphthalen-1-yl]-1-chloroethenyl]benzoic acid
CID 145951885

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid (CID 106699934) is 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid is O=C(O)c1ccc(CNCCc2ccc(Cl)cc2)cc1F.
What is the InChIKey of 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid?
The InChIKey is MCISIIQFIMAMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c17-13-4-1-11(2-5-13)7-8-19-10-12-3-6-14(16(20)21)15(18)9-12/h1-6,9,19H,7-8,10H2,(H,20,21).
What are the key properties of 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid?
4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid has a molecular weight of 307.75 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)ethylamino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).