1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea

C12H14ClF3N2O — CID 110667992

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H14ClF3N2O/c1-7(2)17-11(19)18(3)10-6-8(12(14,15)16)4-5-9(10)13/h4-7H,1-3H3,(H,17,19)
InChIKeyJKTIBQRZIHXBMT-UHFFFAOYSA-N
MW294.70 g/mol
LogP3.91
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea

1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea (PubChem CID 110667992) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea
PubChem CID110667992
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H14ClF3N2O/c1-7(2)17-11(19)18(3)10-6-8(12(14,15)16)4-5-9(10)13/h4-7H,1-3H3,(H,17,19)
InChIKeyJKTIBQRZIHXBMT-UHFFFAOYSA-N
XLogP3.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methyl N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 110604261
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcyclopropanecarboxamide
CID 110604257
1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylhydrazine
CID 82080672
2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]-N-(2,4-dimethylpentan-3-yl)acetamide
CID 22193695
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9048951
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
2-[2-chloro-4-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 63668275
methyl 2-[2-chloro-N-ethylsulfonyl-5-(trifluoromethyl)anilino]acetate
CID 50893328
3-[2-chloro-5-(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 108990980
N-[2-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]ethyl]-2-ethylbutanamide
CID 113062130
2-chloro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)aniline
CID 43093717
2-[2-chloro-5-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 28567503

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea (CID 110667992) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea?
The InChIKey is JKTIBQRZIHXBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O/c1-7(2)17-11(19)18(3)10-6-8(12(14,15)16)4-5-9(10)13/h4-7H,1-3H3,(H,17,19).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea has a molecular weight of 294.70 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 110667992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).