1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea

C12H11F4N3O — CID 3779878

IUPAC1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
SMILESCN(CCC#N)C(=O)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H11F4N3O/c1-19(7-3-6-17)11(20)18-9-5-2-4-8(10(9)13)12(14,15)16/h2,4-5H,3,7H2,1H3,(H,18,20)
InChIKeyVRFCIIKOIRNNTM-UHFFFAOYSA-N
MW289.23 g/mol
LogP3.22
Rot. Bonds3

About 1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea

1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea (PubChem CID 3779878) has the molecular formula C12H11F4N3O and a molecular weight of 289.23 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
PubChem CID3779878
Molecular FormulaC12H11F4N3O
Molecular Weight289.23 g/mol
Exact Mass289.08
IUPAC Name1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
SMILESCN(CCC#N)C(=O)Nc1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H11F4N3O/c1-19(7-3-6-17)11(20)18-9-5-2-4-8(10(9)13)12(14,15)16/h2,4-5H,3,7H2,1H3,(H,18,20)
InChIKeyVRFCIIKOIRNNTM-UHFFFAOYSA-N
XLogP3.22
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609
1-[(2S)-2,3-dihydroxypropyl]-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
CID 97285673
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 113458467
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61183665
1-cyclohexyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
CID 69478072
1-(2-cyanoethyl)-1-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 3732092
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
CID 61184181
1-(3-amino-3-hydroxyiminopropyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314437
3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 3668090
1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea
CID 3860890
1-ethyl-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(pyridin-4-ylmethyl)urea
CID 3738164

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea?
The IUPAC name of 1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea (CID 3779878) is 1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea?
The canonical SMILES for 1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea is CN(CCC#N)C(=O)Nc1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea?
The InChIKey is VRFCIIKOIRNNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3O/c1-19(7-3-6-17)11(20)18-9-5-2-4-8(10(9)13)12(14,15)16/h2,4-5H,3,7H2,1H3,(H,18,20).
What are the key properties of 1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea?
1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea has a molecular weight of 289.23 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea is sourced from PubChem (CID 3779878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).