3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea

C12H12F3N3O — CID 125488846

IUPAC3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea
SMILESC[C@@H](C#N)NC(=O)N(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3N3O/c1-8(7-16)17-11(19)18(2)10-5-3-9(4-6-10)12(13,14)15/h3-6,8H,1-2H3,(H,17,19)/t8-/m0/s1
InChIKeyLRODTLIAFHVNBL-QMMMGPOBSA-N
MW271.24 g/mol
LogP2.76
Rot. Bonds2

About 3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea

3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea (PubChem CID 125488846) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea
PubChem CID125488846
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea
SMILESC[C@@H](C#N)NC(=O)N(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3N3O/c1-8(7-16)17-11(19)18(2)10-5-3-9(4-6-10)12(13,14)15/h3-6,8H,1-2H3,(H,17,19)/t8-/m0/s1
InChIKeyLRODTLIAFHVNBL-QMMMGPOBSA-N
XLogP2.76
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-3-[(1R)-1-cyanoethyl]-1-methylurea
CID 125478630
2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 83630391
methyl-[4-(trifluoromethyl)phenyl]carbamic acid
CID 54260410
N-methyl-N-[4-(trifluoromethyl)phenyl]but-2-ynamide
CID 146585049
N,2,2,4-tetramethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 18709951
1-(4-fluorophenyl)-1-methyl-3-propan-2-ylurea
CID 115588406
(2S)-2-[N-(methylcarbamoyl)-4-(trifluoromethyl)anilino]propanoic acid
CID 70484503
2-amino-N-methyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 83538987
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 63224865
1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea
CID 110667992
N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide
CID 114390042
tert-butyl N-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamate
CID 171654852

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea (CID 125488846) is 3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea is C[C@@H](C#N)NC(=O)N(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is LRODTLIAFHVNBL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-8(7-16)17-11(19)18(2)10-5-3-9(4-6-10)12(13,14)15/h3-6,8H,1-2H3,(H,17,19)/t8-/m0/s1.
What are the key properties of 3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea?
3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 271.24 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-cyanoethyl]-1-methyl-1-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 125488846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).