1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea

C13H16FN3O2 — CID 111474619

IUPAC1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3O2/c1-9(4-5-18)8-16-13(19)17-11-2-3-12(14)10(6-11)7-15/h2-3,6,9,18H,4-5,8H2,1H3,(H2,16,17,19)
InChIKeyLTGLKZDVAJTFJS-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.84
Rot. Bonds5

About 1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea

1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea (PubChem CID 111474619) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea.

Molecular Properties

Compound Name1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
PubChem CID111474619
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
SMILESCC(CCO)CNC(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C13H16FN3O2/c1-9(4-5-18)8-16-13(19)17-11-2-3-12(14)10(6-11)7-15/h2-3,6,9,18H,4-5,8H2,1H3,(H2,16,17,19)
InChIKeyLTGLKZDVAJTFJS-UHFFFAOYSA-N
XLogP1.84
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyano-4-fluorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110932007
(2R)-2-[(3-cyano-4-fluorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107827489
1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120712
1-(3,5-difluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473970
3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66178066
1-(3-bromo-4-chlorophenyl)-3-[(2R)-4-hydroxy-2-methylbutyl]urea
CID 97320276
1-(4-ethylphenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473009
5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide
CID 113440983
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473100
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
1-(4-hydroxy-2-methylbutyl)-3-(4-phenylphenyl)urea
CID 111472820

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea?
The IUPAC name of 1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea (CID 111474619) is 1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea.
What is the SMILES notation for 1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea?
The canonical SMILES for 1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea is CC(CCO)CNC(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea?
The InChIKey is LTGLKZDVAJTFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-9(4-5-18)8-16-13(19)17-11-2-3-12(14)10(6-11)7-15/h2-3,6,9,18H,4-5,8H2,1H3,(H2,16,17,19).
What are the key properties of 1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea?
1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea has a molecular weight of 265.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea is sourced from PubChem (CID 111474619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).