[(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate

C10H9F3N2O3 — CID 91200524

IUPAC[(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate
SMILESCc1ccc(NC(=O)NOC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3N2O3/c1-6-2-4-7(5-3-6)14-9(17)15-18-8(16)10(11,12)13/h2-5H,1H3,(H2,14,15,17)
InChIKeyKOMLPXNVIQCMAG-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.14
Rot. Bonds1

About [(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate

[(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate (PubChem CID 91200524) has the molecular formula C10H9F3N2O3 and a molecular weight of 262.19 g/mol. Its IUPAC name is [(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate
PubChem CID91200524
Molecular FormulaC10H9F3N2O3
Molecular Weight262.19 g/mol
Exact Mass262.06
IUPAC Name[(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate
SMILESCc1ccc(NC(=O)NOC(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H9F3N2O3/c1-6-2-4-7(5-3-6)14-9(17)15-18-8(16)10(11,12)13/h2-5H,1H3,(H2,14,15,17)
InChIKeyKOMLPXNVIQCMAG-UHFFFAOYSA-N
XLogP2.14
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-3-propan-2-yloxyurea
CID 5118851
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
(4-methoxyanilino) 2,2,2-trifluoroacetate
CID 87301067
1-butoxy-3-(4-methylphenyl)urea
CID 5118852
methanamine;N-(4-methylphenyl)acetamide
CID 142152295
1-methyl-3-(4-methylphenyl)urea;molecular hydrogen
CID 142308386
amino N-(4-methylphenyl)carbamate
CID 22737872
N-(4-methylphenyl)acetamide
CID 7684
ethyl (2S)-3,3,3-trifluoro-2-(4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanoate
CID 7129810
2,2-difluoro-N-(4-methylphenyl)-3-oxobutanamide
CID 102107594
[(2-methoxybenzoyl)amino] 2,2,2-trifluoroacetate
CID 141193046
1-(4-methylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 17486584

Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate (CID 91200524) is [(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate is Cc1ccc(NC(=O)NOC(=O)C(F)(F)F)cc1.
What is the InChIKey of [(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate?
The InChIKey is KOMLPXNVIQCMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O3/c1-6-2-4-7(5-3-6)14-9(17)15-18-8(16)10(11,12)13/h2-5H,1H3,(H2,14,15,17).
What are the key properties of [(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate?
[(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate has a molecular weight of 262.19 g/mol, XLogP of 2.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)carbamoylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91200524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).