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

C12H14ClF3N2O — CID 108888189

IUPAC1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O/c1-2-3-6-17-11(19)18-10-5-4-8(13)7-9(10)12(14,15)16/h4-5,7H,2-3,6H2,1H3,(H2,17,18,19)
InChIKeyXZJGEBFAXCDIIF-UHFFFAOYSA-N
MW294.70 g/mol
LogP4.28
Rot. Bonds4

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

1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea (PubChem CID 108888189) has the molecular formula C12H14ClF3N2O and a molecular weight of 294.70 g/mol. Its IUPAC name is 1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
PubChem CID108888189
Molecular FormulaC12H14ClF3N2O
Molecular Weight294.70 g/mol
Exact Mass294.07
IUPAC Name1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
SMILESCCCCNC(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H14ClF3N2O/c1-2-3-6-17-11(19)18-10-5-4-8(13)7-9(10)12(14,15)16/h4-5,7H,2-3,6H2,1H3,(H2,17,18,19)
InChIKeyXZJGEBFAXCDIIF-UHFFFAOYSA-N
XLogP4.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788
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
3-N-butyl-5-N-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109102080
3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide
CID 49279774
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-(dimethylsulfamoyl)ethyl]urea
CID 118765522
1-[2-(2-chlorophenyl)ethyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108900378
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]pentanamide
CID 43650065
5-(butylamino)-N-[4-chloro-2-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109224708
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(cyclopropylmethyl)urea
CID 3867881

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea (CID 108888189) is 1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea is CCCCNC(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
The InChIKey is XZJGEBFAXCDIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O/c1-2-3-6-17-11(19)18-10-5-4-8(13)7-9(10)12(14,15)16/h4-5,7H,2-3,6H2,1H3,(H2,17,18,19).
What are the key properties of 1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea?
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea has a molecular weight of 294.70 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108888189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).