1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea

C11H12ClF3N2O — CID 21398150

IUPAC1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea
SMILESCN(C)C(=O)N(CCl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H12ClF3N2O/c1-16(2)10(18)17(7-12)9-5-3-8(4-6-9)11(13,14)15/h3-6H,7H2,1-2H3
InChIKeyBJHZWOVDXPXKLA-UHFFFAOYSA-N
MW280.68 g/mol
LogP3.39
Rot. Bonds2

About 1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea

1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea (PubChem CID 21398150) has the molecular formula C11H12ClF3N2O and a molecular weight of 280.68 g/mol. Its IUPAC name is 1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea
PubChem CID21398150
Molecular FormulaC11H12ClF3N2O
Molecular Weight280.68 g/mol
Exact Mass280.06
IUPAC Name1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea
SMILESCN(C)C(=O)N(CCl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H12ClF3N2O/c1-16(2)10(18)17(7-12)9-5-3-8(4-6-9)11(13,14)15/h3-6H,7H2,1-2H3
InChIKeyBJHZWOVDXPXKLA-UHFFFAOYSA-N
XLogP3.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.68
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,3-dimethylurea
CID 11646151
N-ethyl-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 176738854
methyl-[4-(trifluoromethyl)phenyl]carbamic acid
CID 54260410
2-amino-N-methyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 83538987
N,N-dimethyl-4-(trifluoromethyl)aniline
CID 6432341
2-[N-methyl-4-(trifluoromethyl)anilino]-2-oxoacetic acid
CID 83630391
2-[N-methyl-4-(trifluoromethyl)anilino]butanoic acid
CID 62648084
[N-(dimethylcarbamoyl)-3-(trifluoromethyl)anilino]methyl acetate
CID 21499904
N-[2-(N-acetyl-4-fluoroanilino)ethyl]-4-(trifluoromethyl)benzamide
CID 113059333
methyl 2-[N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]acetate
CID 62956796
N-methyl-N-[4-(trifluoromethyl)phenyl]but-2-ynamide
CID 146585049
N-[2-(methanesulfonamido)ethyl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 113061531

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea (CID 21398150) is 1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea is CN(C)C(=O)N(CCl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is BJHZWOVDXPXKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O/c1-16(2)10(18)17(7-12)9-5-3-8(4-6-9)11(13,14)15/h3-6H,7H2,1-2H3.
What are the key properties of 1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea?
1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 280.68 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 21398150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).