1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

C12H12F3N3O — CID 61314609

IUPAC1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(CCC#N)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3N3O/c1-18(8-4-7-16)11(19)17-10-6-3-2-5-9(10)12(13,14)15/h2-3,5-6H,4,8H2,1H3,(H,17,19)
InChIKeyNNVFJMNSJDCTIX-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.08
Rot. Bonds3

About 1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 61314609) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID61314609
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESCN(CCC#N)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3N3O/c1-18(8-4-7-16)11(19)17-10-6-3-2-5-9(10)12(13,14)15/h2-3,5-6H,4,8H2,1H3,(H,17,19)
InChIKeyNNVFJMNSJDCTIX-UHFFFAOYSA-N
XLogP3.08
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
CID 3779878
1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314437
1-[(2S)-2,3-dihydroxypropyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 75397893
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 113458467
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61183665
2-[4-[2-[2-cyanoethyl(methyl)amino]acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 78822355
N-(2-cyanoethyl)-2-[ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 34691947
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3732092
2-[1-cyanopropan-2-yl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 78889854
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
2-(cyanomethylsulfonyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 96694920

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea (CID 61314609) is 1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea is CN(CCC#N)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is NNVFJMNSJDCTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-18(8-4-7-16)11(19)17-10-6-3-2-5-9(10)12(13,14)15/h2-3,5-6H,4,8H2,1H3,(H,17,19).
What are the key properties of 1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea?
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 271.24 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 61314609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).