4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid

C12H12F4N2O3 — CID 107642210

IUPAC4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H12F4N2O3/c1-18(4-2-3-8(19)20)12(21)17-11-9(15)6(13)5-7(14)10(11)16/h5H,2-4H2,1H3,(H,17,21)(H,19,20)
InChIKeyPKRIXEPHOIYPEN-UHFFFAOYSA-N
MW308.23 g/mol
LogP2.57
Rot. Bonds5

About 4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid

4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid (PubChem CID 107642210) has the molecular formula C12H12F4N2O3 and a molecular weight of 308.23 g/mol. Its IUPAC name is 4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid
PubChem CID107642210
Molecular FormulaC12H12F4N2O3
Molecular Weight308.23 g/mol
Exact Mass308.08
IUPAC Name4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H12F4N2O3/c1-18(4-2-3-8(19)20)12(21)17-11-9(15)6(13)5-7(14)10(11)16/h5H,2-4H2,1H3,(H,17,21)(H,19,20)
InChIKeyPKRIXEPHOIYPEN-UHFFFAOYSA-N
XLogP2.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid
CID 83087788
4-[(5-chloro-2-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 43438601
4-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]butanoic acid
CID 43329846
4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid
CID 43329736
3-[(3,5-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 61189569
4-[(2-cyano-4-fluorophenyl)carbamoyl-methylamino]butanoic acid
CID 82016572
4-[(3-fluoro-5-nitrophenyl)carbamoyl-methylamino]butanoic acid
CID 107335402
3-[(2-bromo-3-fluoro-6-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 122094464
4-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]butanoic acid
CID 115378583
3-[(2-fluoro-5-methylphenyl)carbamoyl-methylamino]propanoic acid
CID 61195941
3-[methyl-[(3,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 65063268
4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
CID 43403414

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid (CID 107642210) is 4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid is CN(CCCC(=O)O)C(=O)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid?
The InChIKey is PKRIXEPHOIYPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O3/c1-18(4-2-3-8(19)20)12(21)17-11-9(15)6(13)5-7(14)10(11)16/h5H,2-4H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid?
4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid has a molecular weight of 308.23 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 107642210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).