1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea

C13H12F3N3O — CID 127265839

IUPAC1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea
SMILESN#Cc1cccc(NC(=O)NC2(C(F)(F)F)CCC2)c1
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)12(5-2-6-12)19-11(20)18-10-4-1-3-9(7-10)8-17/h1,3-4,7H,2,5-6H2,(H2,18,19,20)
InChIKeyILJITXCSONMSLI-UHFFFAOYSA-N
MW283.25 g/mol
LogP3.16
Rot. Bonds2

About 1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea

1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea (PubChem CID 127265839) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea
PubChem CID127265839
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea
SMILESN#Cc1cccc(NC(=O)NC2(C(F)(F)F)CCC2)c1
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)12(5-2-6-12)19-11(20)18-10-4-1-3-9(7-10)8-17/h1,3-4,7H,2,5-6H2,(H2,18,19,20)
InChIKeyILJITXCSONMSLI-UHFFFAOYSA-N
XLogP3.16
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-[(1-aminocyclobutyl)methyl]-3-(3-cyanophenyl)urea
CID 103352667
1-amino-N-(3-cyanophenyl)cyclobutane-1-carboxamide
CID 81179740
1-(3-cyanophenyl)-3-[(1R,2R)-2-hydroxycyclohexyl]urea
CID 94414975
1-[3-(1-hydroxyethyl)phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea
CID 106217887
1-(3-cyanophenyl)-3-(1-piperidin-4-ylcycloheptyl)urea
CID 18630645
1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 79451080
2-(1-aminocyclobutyl)-N-(3-cyanophenyl)acetamide
CID 79851880
1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea
CID 62526001
N-(3-cyanophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309828
1-(3-cyanophenyl)-3-[[1-(2-hydroxyethyl)cyclopropyl]methyl]urea
CID 114750430
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea (CID 127265839) is 1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea is N#Cc1cccc(NC(=O)NC2(C(F)(F)F)CCC2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea?
The InChIKey is ILJITXCSONMSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c14-13(15,16)12(5-2-6-12)19-11(20)18-10-4-1-3-9(7-10)8-17/h1,3-4,7H,2,5-6H2,(H2,18,19,20).
What are the key properties of 1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea?
1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea has a molecular weight of 283.25 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[1-(trifluoromethyl)cyclobutyl]urea is sourced from PubChem (CID 127265839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).