2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid

C12H14ClFN2O3 — CID 114848462

IUPAC2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)NCc1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C12H14ClFN2O3/c1-12(2,10(17)18)16-11(19)15-6-7-3-4-8(13)5-9(7)14/h3-5H,6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyHCHDKNRLKGESSJ-UHFFFAOYSA-N
MW288.71 g/mol
LogP2.14
Rot. Bonds4

About 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid

2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid (PubChem CID 114848462) has the molecular formula C12H14ClFN2O3 and a molecular weight of 288.71 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid
PubChem CID114848462
Molecular FormulaC12H14ClFN2O3
Molecular Weight288.71 g/mol
Exact Mass288.07
IUPAC Name2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)NCc1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C12H14ClFN2O3/c1-12(2,10(17)18)16-11(19)15-6-7-3-4-8(13)5-9(7)14/h3-5H,6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyHCHDKNRLKGESSJ-UHFFFAOYSA-N
XLogP2.14
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]pentanoic acid
CID 114848472
2-[(2-fluoro-3-nitrophenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 107348064
N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 166226019
2-(2-chloro-4-fluorophenyl)-N-[(4-chloro-2-fluorophenyl)methyl]acetamide
CID 166226023
2-(4-chloro-2-fluorophenyl)acetic acid
CID 2757563
2-[2-[(4-chloro-2-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 110482879
2-(4-chloro-2-fluorophenyl)-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 100626606
2-(4-chloro-2-fluorophenyl)acetohydrazide
CID 162677805
2-[[1-[(4-chloro-2-fluorophenyl)methoxy]-4-fluoronaphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 58370252
2-[(5-chloro-2-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 61265931
2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 102615305
2-[(2-bromo-5-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 65323999

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid (CID 114848462) is 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid is CC(C)(NC(=O)NCc1ccc(Cl)cc1F)C(=O)O.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid?
The InChIKey is HCHDKNRLKGESSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3/c1-12(2,10(17)18)16-11(19)15-6-7-3-4-8(13)5-9(7)14/h3-5H,6H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid?
2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid has a molecular weight of 288.71 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methylcarbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 114848462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).