4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid

C16H15ClFNO2 — CID 114866855

IUPAC4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)Cc1cc(Cl)ccc1F
InChIInChI=1S/C16H15ClFNO2/c1-19(10-13-8-14(17)6-7-15(13)18)9-11-2-4-12(5-3-11)16(20)21/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyCCQRSUQVWNCNLD-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.81
Rot. Bonds5

About 4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid

4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid (PubChem CID 114866855) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is 4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid
PubChem CID114866855
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)Cc1cc(Cl)ccc1F
InChIInChI=1S/C16H15ClFNO2/c1-19(10-13-8-14(17)6-7-15(13)18)9-11-2-4-12(5-3-11)16(20)21/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyCCQRSUQVWNCNLD-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-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 65051860
4-[(5-chloro-2-fluorophenyl)methyl]benzoic acid
CID 116927200
3-[[(2-chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzoic acid
CID 63074911
4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 81441486
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
CID 61481680
4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid
CID 65056262
3-amino-4-[(5-chloro-2-fluorophenyl)methyl-methylamino]benzoic acid
CID 103046894
[(5-chloro-2-fluorophenyl)methyl-methylamino]methanol
CID 115229181
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
CID 81113392
2-[4-[[(2-fluorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 105345750

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid (CID 114866855) is 4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)Cc1cc(Cl)ccc1F.
What is the InChIKey of 4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
The InChIKey is CCQRSUQVWNCNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c1-19(10-13-8-14(17)6-7-15(13)18)9-11-2-4-12(5-3-11)16(20)21/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of 4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid?
4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic 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 4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 114866855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).