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

C14H18FN3O2 — CID 111926832

IUPAC1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
SMILESCC(C)C(O)CCNC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C14H18FN3O2/c1-9(2)13(19)5-6-17-14(20)18-12-4-3-11(15)7-10(12)8-16/h3-4,7,9,13,19H,5-6H2,1-2H3,(H2,17,18,20)
InChIKeyBDLGDGPJMSUZHY-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.23
Rot. Bonds5

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

1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea (PubChem CID 111926832) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
PubChem CID111926832
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea
SMILESCC(C)C(O)CCNC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C14H18FN3O2/c1-9(2)13(19)5-6-17-14(20)18-12-4-3-11(15)7-10(12)8-16/h3-4,7,9,13,19H,5-6H2,1-2H3,(H2,17,18,20)
InChIKeyBDLGDGPJMSUZHY-UHFFFAOYSA-N
XLogP2.23
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

5-[(2-cyano-4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686878
1-(2-cyano-4-fluorophenyl)-3-(3,3,3-trifluoropropyl)urea
CID 78894621
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868
4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
N-[2-[(2-cyano-4-fluorophenyl)carbamoylamino]ethyl]cyclopropanecarboxamide
CID 78894739
1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068
1-(3-hydroxy-4-methylpentyl)-3-(2,3,4-trifluorophenyl)urea
CID 111472896
2-[(2-cyano-4-fluorophenyl)carbamoylamino]-N-ethylacetamide
CID 78839111
1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111926800
1-(2-cyano-4-fluorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 111926815
3-[(2-cyano-4-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 82015353
(2S,3R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966489

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea (CID 111926832) is 1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea is CC(C)C(O)CCNC(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea?
The InChIKey is BDLGDGPJMSUZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-9(2)13(19)5-6-17-14(20)18-12-4-3-11(15)7-10(12)8-16/h3-4,7,9,13,19H,5-6H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea?
1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea has a molecular weight of 279.31 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-(3-hydroxy-4-methylpentyl)urea is sourced from PubChem (CID 111926832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).