1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea

C10H12F3N3O — CID 113462931

IUPAC1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCc1ccc(NC(=O)NCC(F)(F)F)c(N)c1
InChIInChI=1S/C10H12F3N3O/c1-6-2-3-8(7(14)4-6)16-9(17)15-5-10(11,12)13/h2-4H,5,14H2,1H3,(H2,15,16,17)
InChIKeyDWCUOIPYEUFMNW-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.26
Rot. Bonds2

About 1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea

1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea (PubChem CID 113462931) has the molecular formula C10H12F3N3O and a molecular weight of 247.22 g/mol. Its IUPAC name is 1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
PubChem CID113462931
Molecular FormulaC10H12F3N3O
Molecular Weight247.22 g/mol
Exact Mass247.09
IUPAC Name1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
SMILESCc1ccc(NC(=O)NCC(F)(F)F)c(N)c1
InChIInChI=1S/C10H12F3N3O/c1-6-2-3-8(7(14)4-6)16-9(17)15-5-10(11,12)13/h2-4H,5,14H2,1H3,(H2,15,16,17)
InChIKeyDWCUOIPYEUFMNW-UHFFFAOYSA-N
XLogP2.26
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 3263261
1-(4-methyl-2-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116657554
1-(2-amino-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113463029
2-hydrazinyl-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 62509922
1-(5-fluoro-2-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115584022
(2R)-N-(2-amino-4-methylphenyl)-2-methylbutanamide
CID 40788863
1-(2-fluoro-3-methylphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 114254796
1-(2-amino-4-methylphenyl)-3-cyclopropylurea
CID 62699288
1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108878155
2-(2-amino-4-methylphenyl)sulfonyl-N-(2,2,2-trifluoroethyl)acetamide
CID 81192842
N-(2-amino-4-methylphenyl)-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]acetamide
CID 107478740
1-(2-amino-4-methylphenyl)-3-(3,5-dichlorophenyl)urea
CID 107652937

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea (CID 113462931) is 1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea is Cc1ccc(NC(=O)NCC(F)(F)F)c(N)c1.
What is the InChIKey of 1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is DWCUOIPYEUFMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O/c1-6-2-3-8(7(14)4-6)16-9(17)15-5-10(11,12)13/h2-4H,5,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea?
1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 247.22 g/mol, XLogP of 2.26, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylphenyl)-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 113462931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).