4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid

C19H19F2NO3 — CID 120523745

IUPAC4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid
SMILESCC(CC(=O)N(C)Cc1ccc(C(=O)O)cc1)c1ccc(F)cc1F
InChIInChI=1S/C19H19F2NO3/c1-12(16-8-7-15(20)10-17(16)21)9-18(23)22(2)11-13-3-5-14(6-4-13)19(24)25/h3-8,10,12H,9,11H2,1-2H3,(H,24,25)
InChIKeyMDCVTAVNBMIDRV-UHFFFAOYSA-N
MW347.36 g/mol
LogP3.82
Rot. Bonds6

About 4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid

4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid (PubChem CID 120523745) has the molecular formula C19H19F2NO3 and a molecular weight of 347.36 g/mol. Its IUPAC name is 4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid
PubChem CID120523745
Molecular FormulaC19H19F2NO3
Molecular Weight347.36 g/mol
Exact Mass347.13
IUPAC Name4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid
SMILESCC(CC(=O)N(C)Cc1ccc(C(=O)O)cc1)c1ccc(F)cc1F
InChIInChI=1S/C19H19F2NO3/c1-12(16-8-7-15(20)10-17(16)21)9-18(23)22(2)11-13-3-5-14(6-4-13)19(24)25/h3-8,10,12H,9,11H2,1-2H3,(H,24,25)
InChIKeyMDCVTAVNBMIDRV-UHFFFAOYSA-N
XLogP3.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid
CID 120525006
1-[2-[3-(2,4-difluorophenyl)butanoyl-methylamino]acetyl]piperidine-4-carboxylic acid
CID 120525502
4-[[3,5-dimethylhexanoyl(methyl)amino]methyl]benzoic acid
CID 119225897
4-[3-(2,4-difluorophenyl)butanoyl]-N,N-dimethylpiperazine-1-carboxamide
CID 71911174
4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 81441486
2-[3-(2,4-difluorophenyl)butanoylamino]propanoic acid
CID 120523631
2-[3-(2,4-difluorophenyl)butanoylamino]-2-methylpropanoic acid
CID 120515884
4-[[1-(3-fluorophenyl)ethyl-methylamino]methyl]benzoic acid
CID 65056307
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
3-amino-N-[(2,4-difluorophenyl)methyl]-N-methylbutanamide;hydrochloride
CID 119703011
4-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 166815657
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid (CID 120523745) is 4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid is CC(CC(=O)N(C)Cc1ccc(C(=O)O)cc1)c1ccc(F)cc1F.
What is the InChIKey of 4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid?
The InChIKey is MDCVTAVNBMIDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO3/c1-12(16-8-7-15(20)10-17(16)21)9-18(23)22(2)11-13-3-5-14(6-4-13)19(24)25/h3-8,10,12H,9,11H2,1-2H3,(H,24,25).
What are the key properties of 4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid?
4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid has a molecular weight of 347.36 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,4-difluorophenyl)butanoyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 120523745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).