1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea

C12H12ClF3N2O — CID 116699316

IUPAC1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea
SMILESO=C(Nc1cc(Cl)cc(C(F)(F)F)c1)NC1CCC1
InChIInChI=1S/C12H12ClF3N2O/c13-8-4-7(12(14,15)16)5-10(6-8)18-11(19)17-9-2-1-3-9/h4-6,9H,1-3H2,(H2,17,18,19)
InChIKeyPSLWCZYGOPXSQJ-UHFFFAOYSA-N
MW292.69 g/mol
LogP4.03
Rot. Bonds2

About 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea

1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea (PubChem CID 116699316) has the molecular formula C12H12ClF3N2O and a molecular weight of 292.69 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea
PubChem CID116699316
Molecular FormulaC12H12ClF3N2O
Molecular Weight292.69 g/mol
Exact Mass292.06
IUPAC Name1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea
SMILESO=C(Nc1cc(Cl)cc(C(F)(F)F)c1)NC1CCC1
InChIInChI=1S/C12H12ClF3N2O/c13-8-4-7(12(14,15)16)5-10(6-8)18-11(19)17-9-2-1-3-9/h4-6,9H,1-3H2,(H2,17,18,19)
InChIKeyPSLWCZYGOPXSQJ-UHFFFAOYSA-N
XLogP4.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-chloro-5-methylphenyl)-3-cyclohexylurea
CID 143846785
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308
4-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 116699700
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea
CID 77452274
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine
CID 116698915
N-[3-chloro-5-(trifluoromethyl)phenyl]-2-piperidin-3-ylacetamide
CID 116699598
1-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylguanidine
CID 116701068
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 116699767
1-[4,4-bis(4-chlorophenyl)cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19935172
4-[(3-chloro-5-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 107368708
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021
1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea
CID 67521970

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea (CID 116699316) is 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea is O=C(Nc1cc(Cl)cc(C(F)(F)F)c1)NC1CCC1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea?
The InChIKey is PSLWCZYGOPXSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O/c13-8-4-7(12(14,15)16)5-10(6-8)18-11(19)17-9-2-1-3-9/h4-6,9H,1-3H2,(H2,17,18,19).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea?
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea has a molecular weight of 292.69 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea is sourced from PubChem (CID 116699316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).