1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea

C13H16ClF3N2O — CID 108990788

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H16ClF3N2O/c1-2-3-4-7-18-12(20)19-11-6-5-9(14)8-10(11)13(15,16)17/h5-6,8H,2-4,7H2,1H3,(H2,18,19,20)
InChIKeyVOXLQVNTKJTKBR-UHFFFAOYSA-N
MW308.73 g/mol
LogP4.67
Rot. Bonds5

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea (PubChem CID 108990788) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
PubChem CID108990788
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H16ClF3N2O/c1-2-3-4-7-18-12(20)19-11-6-5-9(14)8-10(11)13(15,16)17/h5-6,8H,2-4,7H2,1H3,(H2,18,19,20)
InChIKeyVOXLQVNTKJTKBR-UHFFFAOYSA-N
XLogP4.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea 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-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
CID 47325404
1-N-butyl-3-N-[4-chloro-2-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109051222
1-N-butyl-1-N'-[4-chloro-2-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108971149
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-(dimethylsulfamoyl)ethyl]urea
CID 118765522
3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide
CID 49279774
1-[2-(2-chlorophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108900378
3-N-butyl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109102080
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]pentanamide
CID 43650065
2-[4-chloro-2-(trifluoromethyl)anilino]-N-pentylpyrimidine-4-carboxamide
CID 109312178
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(cyclopropylmethyl)urea
CID 3867881

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea (CID 108990788) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea is CCCCCNC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea?
The InChIKey is VOXLQVNTKJTKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O/c1-2-3-4-7-18-12(20)19-11-6-5-9(14)8-10(11)13(15,16)17/h5-6,8H,2-4,7H2,1H3,(H2,18,19,20).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea has a molecular weight of 308.73 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea is sourced from PubChem (CID 108990788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).