(2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid

C16H13ClFNO3 — CID 100924231

IUPAC(2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid
SMILESC[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-13(17)14(18)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)/t10-/m1/s1
InChIKeyCEBOZFJXOIADHN-SNVBAGLBSA-N
MW321.74 g/mol
LogP3.60
Rot. Bonds4

About (2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid

(2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid (PubChem CID 100924231) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is (2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid
PubChem CID100924231
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name(2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid
SMILESC[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-13(17)14(18)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)/t10-/m1/s1
InChIKeyCEBOZFJXOIADHN-SNVBAGLBSA-N
XLogP3.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoic acid;ethyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate;methyl 2-(N-benzoyl-3-chloro-4-fluoroanilino)propanoate
CID 161491818
N-(3-chloro-4-fluorophenyl)-N-(1-morpholin-4-yl-1-oxopropan-2-yl)benzamide
CID 44721418
(2S)-2-[3,4-difluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]propanoic acid
CID 140655247
(2R)-2-(N-benzoyl-3-chloro-4-fluoroanilino)-2,3-dimethylbutanoic acid
CID 70230436
4-chloro-3-fluoro-N-(2-hydroxypropyl)-N-methylbenzamide
CID 103876616
N-(2-fluorophenyl)-N-propan-2-ylbenzamide
CID 141030490
3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid
CID 114025721
N-(3,4-dichlorophenyl)-N-(dimethylcarbamoyl)benzamide
CID 18432
(2S)-2-(N-acetyl-3-chloroanilino)propanoic acid
CID 150639121
(2S)-2-(N-acetylanilino)propanoic acid
CID 821173
2-(4-fluoro-N-(4-fluorophenyl)anilino)propanoic acid
CID 139511058
2-[1-(4-chloro-3-fluorophenyl)ethylamino]-2-phenylacetic acid
CID 83058705

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid?
The IUPAC name of (2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid (CID 100924231) is (2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid.
What is the SMILES notation for (2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid?
The canonical SMILES for (2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid is C[C@H](C(=O)O)N(C(=O)c1ccccc1)c1ccc(Cl)c(F)c1.
What is the InChIKey of (2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid?
The InChIKey is CEBOZFJXOIADHN-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c1-10(16(21)22)19(12-7-8-13(17)14(18)9-12)15(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)/t10-/m1/s1.
What are the key properties of (2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid?
(2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid has a molecular weight of 321.74 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(N-benzoyl-4-chloro-3-fluoroanilino)propanoic acid is sourced from PubChem (CID 100924231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).