1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea

C13H17F3N2O — CID 115670789

IUPAC1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
SMILESCCCCNC(=O)Nc1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C13H17F3N2O/c1-3-4-7-17-12(19)18-11-8-10(13(14,15)16)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,17,18,19)
InChIKeyOEMHJHNBGPNWMR-UHFFFAOYSA-N
MW274.29 g/mol
LogP3.94
Rot. Bonds4

About 1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea

1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea (PubChem CID 115670789) has the molecular formula C13H17F3N2O and a molecular weight of 274.29 g/mol. Its IUPAC name is 1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
PubChem CID115670789
Molecular FormulaC13H17F3N2O
Molecular Weight274.29 g/mol
Exact Mass274.13
IUPAC Name1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
SMILESCCCCNC(=O)Nc1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C13H17F3N2O/c1-3-4-7-17-12(19)18-11-8-10(13(14,15)16)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,17,18,19)
InChIKeyOEMHJHNBGPNWMR-UHFFFAOYSA-N
XLogP3.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 53.94
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-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 111566330
(2R)-2-amino-N-[2-methyl-5-(trifluoromethyl)phenyl]pentanamide
CID 103794824
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
2-(propylcarbamoylamino)-5-(trifluoromethyl)benzoic acid
CID 66269363
N-(butylamino)-N-[2-methyl-5-(trifluoromethyl)anilino]methanamine
CID 146594709
4-hydroxy-N-[2-methyl-5-(trifluoromethyl)phenyl]butanamide
CID 79192569
2,2-dimethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide
CID 66475481
1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea
CID 112556111
1-butyl-3-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]urea
CID 3468600
1-N-butyl-4-N-[2-chloro-5-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043789
N-ethyl-3-[2-methyl-5-(trifluoromethyl)anilino]propanamide
CID 66479559

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea (CID 115670789) is 1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea is CCCCNC(=O)Nc1cc(C(F)(F)F)ccc1C.
What is the InChIKey of 1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is OEMHJHNBGPNWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O/c1-3-4-7-17-12(19)18-11-8-10(13(14,15)16)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea?
1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 274.29 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 115670789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).