1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

C12H12F3N3O — CID 61315924

IUPAC1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C#N)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O/c1-11(2,7-16)18-10(19)17-9-5-3-4-8(6-9)12(13,14)15/h3-6H,1-2H3,(H2,17,18,19)
InChIKeyHEHPFMZDOGVOFD-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.13
Rot. Bonds2

About 1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 61315924) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID61315924
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C#N)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O/c1-11(2,7-16)18-10(19)17-9-5-3-4-8(6-9)12(13,14)15/h3-6H,1-2H3,(H2,17,18,19)
InChIKeyHEHPFMZDOGVOFD-UHFFFAOYSA-N
XLogP3.13
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[1,1,1-trifluoro-4,4-dimethyl-2-(trifluoromethyl)pentan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71672954
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 10542294
2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 71371552
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363
N-(4-tert-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501438
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 61315924) is 1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C#N)NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HEHPFMZDOGVOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-11(2,7-16)18-10(19)17-9-5-3-4-8(6-9)12(13,14)15/h3-6H,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 271.24 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanopropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 61315924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).