2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H12ClF3N2O3 — CID 79790048

IUPAC2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1ccc(NC(=O)NC(C)(C(=O)O)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3N2O3/c1-6-3-4-7(5-8(6)13)17-10(21)18-11(2,9(19)20)12(14,15)16/h3-5H,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyOIVNJSIYGXHRSZ-UHFFFAOYSA-N
MW324.69 g/mol
LogP3.18
Rot. Bonds3

About 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790048) has the molecular formula C12H12ClF3N2O3 and a molecular weight of 324.69 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790048
Molecular FormulaC12H12ClF3N2O3
Molecular Weight324.69 g/mol
Exact Mass324.05
IUPAC Name2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCc1ccc(NC(=O)NC(C)(C(=O)O)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H12ClF3N2O3/c1-6-3-4-7(5-8(6)13)17-10(21)18-11(2,9(19)20)12(14,15)16/h3-5H,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyOIVNJSIYGXHRSZ-UHFFFAOYSA-N
XLogP3.18
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.69
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3,4-difluorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791504
2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791312
1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 108884728
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
CID 126971586
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)propan-2-yl]urea
CID 113216506
1-(3-chloro-4-methylphenyl)-3-(4-phenylphenyl)urea
CID 108866984
1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea
CID 114383867
2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115429858
1-(1-amino-2-cyclopropylpropan-2-yl)-3-(3-chloro-4-methylphenyl)urea
CID 115307816
1-(3-chloro-4-methylphenyl)-3-cyanourea
CID 115571570
3-chloro-N-(3-chloro-4-methylphenyl)-2,2-dimethylpropanamide
CID 63679947

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790048) is 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is Cc1ccc(NC(=O)NC(C)(C(=O)O)C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is OIVNJSIYGXHRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O3/c1-6-3-4-7(5-8(6)13)17-10(21)18-11(2,9(19)20)12(14,15)16/h3-5H,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 324.69 g/mol, XLogP of 3.18, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).