4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid

C14H17ClFNO3 — CID 60830756

IUPAC4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C14H17ClFNO3/c1-9(2)17(7-3-4-13(18)19)14(20)11-6-5-10(16)8-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyLLVWSAWXKVZZRW-UHFFFAOYSA-N
MW301.74 g/mol
LogP3.19
Rot. Bonds6

About 4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid

4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid (PubChem CID 60830756) has the molecular formula C14H17ClFNO3 and a molecular weight of 301.74 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid
PubChem CID60830756
Molecular FormulaC14H17ClFNO3
Molecular Weight301.74 g/mol
Exact Mass301.09
IUPAC Name4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C14H17ClFNO3/c1-9(2)17(7-3-4-13(18)19)14(20)11-6-5-10(16)8-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19)
InChIKeyLLVWSAWXKVZZRW-UHFFFAOYSA-N
XLogP3.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60830882
3-[[2-fluoro-4-(4-fluorophenyl)benzoyl]-propan-2-ylamino]propanoic acid
CID 119206988
N-(3-chloropropyl)-4-fluoro-2-hydroxy-N-propan-2-ylbenzamide
CID 107016692
3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832760
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60826122
4-[(3-chlorothiophene-2-carbonyl)-propan-2-ylamino]butanoic acid
CID 80644849
8-(2-chloro-4-fluorophenyl)-8-oxooctanoic acid
CID 24727118
N-(3-aminopropyl)-2,5-difluoro-N-propan-2-ylbenzamide
CID 43136631
2-bromo-4-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 61038650
3-[(2-chloro-5-hydroxybenzoyl)-propan-2-ylamino]propanoic acid
CID 106500210
4-[3-(4-fluorophenyl)propanoyl-propan-2-ylamino]butanoic acid
CID 60825387
4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61191254

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid (CID 60830756) is 4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid?
The InChIKey is LLVWSAWXKVZZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO3/c1-9(2)17(7-3-4-13(18)19)14(20)11-6-5-10(16)8-12(11)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid?
4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid has a molecular weight of 301.74 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60830756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).