1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea

C14H18FN3O2 — CID 111120712

IUPAC1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
SMILESCC(C)C(C)(O)CNC(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C14H18FN3O2/c1-9(2)14(3,20)8-17-13(19)18-11-4-5-12(15)10(6-11)7-16/h4-6,9,20H,8H2,1-3H3,(H2,17,18,19)
InChIKeyTTYOWCNSSLWDSA-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.23
Rot. Bonds4

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

1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea (PubChem CID 111120712) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
PubChem CID111120712
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
SMILESCC(C)C(C)(O)CNC(=O)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C14H18FN3O2/c1-9(2)14(3,20)8-17-13(19)18-11-4-5-12(15)10(6-11)7-16/h4-6,9,20H,8H2,1-3H3,(H2,17,18,19)
InChIKeyTTYOWCNSSLWDSA-UHFFFAOYSA-N
XLogP2.23
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66178066
1-(3-cyano-4-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111474619
1-(3-cyano-4-fluorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110932007
2-amino-N-(3-cyano-4-fluorophenyl)-2-methylpropanamide
CID 62315656
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
3-(3-cyano-4-fluoroanilino)-2-methylpropanoic acid
CID 62316458
N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide
CID 55057780
1-(4-ethoxy-3-methylphenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120649
2-bromo-N-(3-cyano-4-fluorophenyl)butanamide
CID 62855843
5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide
CID 113440983
1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473269
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111475550

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The IUPAC name of 1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea (CID 111120712) is 1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea.
What is the SMILES notation for 1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The canonical SMILES for 1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea is CC(C)C(C)(O)CNC(=O)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea?
The InChIKey is TTYOWCNSSLWDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-9(2)14(3,20)8-17-13(19)18-11-4-5-12(15)10(6-11)7-16/h4-6,9,20H,8H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea?
1-(3-cyano-4-fluorophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea has a molecular weight of 279.31 g/mol, XLogP of 2.23, 4 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-(2-hydroxy-2,3-dimethylbutyl)urea is sourced from PubChem (CID 111120712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).