2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid

C12H12ClF2NO3 — CID 68691787

IUPAC2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid
SMILESO=C(CCCCl)NC(C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H12ClF2NO3/c13-5-1-2-10(17)16-11(12(18)19)7-3-4-8(14)9(15)6-7/h3-4,6,11H,1-2,5H2,(H,16,17)(H,18,19)
InChIKeyCADFDFUCGATTAQ-UHFFFAOYSA-N
MW291.68 g/mol
LogP2.23
Rot. Bonds6

About 2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid

2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid (PubChem CID 68691787) has the molecular formula C12H12ClF2NO3 and a molecular weight of 291.68 g/mol. Its IUPAC name is 2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid
PubChem CID68691787
Molecular FormulaC12H12ClF2NO3
Molecular Weight291.68 g/mol
Exact Mass291.05
IUPAC Name2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid
SMILESO=C(CCCCl)NC(C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H12ClF2NO3/c13-5-1-2-10(17)16-11(12(18)19)7-3-4-8(14)9(15)6-7/h3-4,6,11H,1-2,5H2,(H,16,17)(H,18,19)
InChIKeyCADFDFUCGATTAQ-UHFFFAOYSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide
CID 43697347
2-(4-chloro-3-fluorophenyl)-2-(4-propan-2-yloxybutanoylamino)acetic acid
CID 120688920
2-(butylamino)-2-(3,4-difluorophenyl)acetic acid
CID 84746692
2-[[2-(4-bromo-2-fluorophenoxy)acetyl]amino]-2-(3,4-difluorophenyl)acetic acid
CID 91647068
5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid
CID 60662108
2-(carboxymethylamino)-2-(3,4-difluorophenyl)acetic acid
CID 84746691
4-(4-chloro-2-methylphenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55502602
4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide
CID 55501712
2-(cyclopentylamino)-2-(3,4-difluorophenyl)acetic acid
CID 54894138
2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid
CID 60992267
4-(2-bromophenoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]butanamide
CID 55790503
5-chloro-N-(3,4-difluorophenyl)pentanamide
CID 28971468

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid?
The IUPAC name of 2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid (CID 68691787) is 2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid.
What is the SMILES notation for 2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid?
The canonical SMILES for 2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid is O=C(CCCCl)NC(C(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid?
The InChIKey is CADFDFUCGATTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO3/c13-5-1-2-10(17)16-11(12(18)19)7-3-4-8(14)9(15)6-7/h3-4,6,11H,1-2,5H2,(H,16,17)(H,18,19).
What are the key properties of 2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid?
2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid has a molecular weight of 291.68 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid is sourced from PubChem (CID 68691787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).