3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid

C16H15ClFNO2 — CID 63074911

IUPAC3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid
SMILESCN(Cc1cc(C(=O)O)ccc1F)Cc1ccccc1Cl
InChIInChI=1S/C16H15ClFNO2/c1-19(9-12-4-2-3-5-14(12)17)10-13-8-11(16(20)21)6-7-15(13)18/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyLHHSQUVWTWRZJR-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.81
Rot. Bonds5

About 3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid

3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid (PubChem CID 63074911) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is 3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid
PubChem CID63074911
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid
SMILESCN(Cc1cc(C(=O)O)ccc1F)Cc1ccccc1Cl
InChIInChI=1S/C16H15ClFNO2/c1-19(9-12-4-2-3-5-14(12)17)10-13-8-11(16(20)21)6-7-15(13)18/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyLHHSQUVWTWRZJR-UHFFFAOYSA-N
XLogP3.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 114866855
3-chloro-4-[(2-chlorophenyl)methyl-methylamino]benzoic acid
CID 63514701
2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
1-(2-chlorophenyl)-N-[(2-chlorophenyl)methyl]-N-methylmethanamine
CID 71304139
4-[[(2-bromophenyl)methyl-methylamino]methyl]-3-fluorobenzoic acid
CID 63074188
6-[[(2-chlorophenyl)methyl-methylamino]methyl]pyridine-2-carboxylic acid
CID 106904019
4-fluoro-3-propylbenzoic acid
CID 11745258
3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452017
N-(3-chloro-4-fluorophenyl)-2-[(2-chlorophenyl)methyl-methylamino]acetamide
CID 9057792
4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide
CID 61417008
4-fluoro-3-[[methyl-[2-oxo-2-(propylamino)ethyl]amino]methyl]benzoic acid
CID 107452224
1-[(2-chlorophenyl)methyl-methylamino]-4,4-dimethylpentan-3-one
CID 55098471

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid (CID 63074911) is 3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid is CN(Cc1cc(C(=O)O)ccc1F)Cc1ccccc1Cl.
What is the InChIKey of 3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid?
The InChIKey is LHHSQUVWTWRZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-19(9-12-4-2-3-5-14(12)17)10-13-8-11(16(20)21)6-7-15(13)18/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of 3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid?
3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid has a molecular weight of 307.75 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 63074911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).