1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea

C13H16FN3O — CID 78839868

IUPAC1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
SMILESCC(C)C(C)NC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C13H16FN3O/c1-8(2)9(3)16-13(18)17-12-5-4-11(14)6-10(12)7-15/h4-6,8-9H,1-3H3,(H2,16,17,18)
InChIKeyTWSFLNGYVZWTGF-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.86
Rot. Bonds3

About 1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea

1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea (PubChem CID 78839868) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
PubChem CID78839868
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
SMILESCC(C)C(C)NC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C13H16FN3O/c1-8(2)9(3)16-13(18)17-12-5-4-11(14)6-10(12)7-15/h4-6,8-9H,1-3H3,(H2,16,17,18)
InChIKeyTWSFLNGYVZWTGF-UHFFFAOYSA-N
XLogP2.86
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966489
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 82016047
1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 97025761
1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111926800
(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
CID 82016256
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185797
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111926832
1-(2-cyano-4-fluorophenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 78839341
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea (CID 78839868) is 1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea is CC(C)C(C)NC(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea?
The InChIKey is TWSFLNGYVZWTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-8(2)9(3)16-13(18)17-12-5-4-11(14)6-10(12)7-15/h4-6,8-9H,1-3H3,(H2,16,17,18).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea?
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea has a molecular weight of 249.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea is sourced from PubChem (CID 78839868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).