1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea

C15H18FN3O2 — CID 111926835

IUPAC1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
SMILESN#Cc1cc(F)ccc1NC(=O)NC1CCCCC1CO
InChIInChI=1S/C15H18FN3O2/c16-12-5-6-14(11(7-12)8-17)19-15(21)18-13-4-2-1-3-10(13)9-20/h5-7,10,13,20H,1-4,9H2,(H2,18,19,21)
InChIKeyJMGHMXCOJPFEPC-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.37
Rot. Bonds3

About 1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea

1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea (PubChem CID 111926835) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
PubChem CID111926835
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
SMILESN#Cc1cc(F)ccc1NC(=O)NC1CCCCC1CO
InChIInChI=1S/C15H18FN3O2/c16-12-5-6-14(11(7-12)8-17)19-15(21)18-13-4-2-1-3-10(13)9-20/h5-7,10,13,20H,1-4,9H2,(H2,18,19,21)
InChIKeyJMGHMXCOJPFEPC-UHFFFAOYSA-N
XLogP2.37
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)-3-[2-(hydroxymethyl)cyclopentyl]urea
CID 103710023
cis-(1R,3S)-3-[(2-cyano-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319928
1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111636109
1-(2,4-dimethylphenyl)-3-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]urea
CID 96569546
1-(2-cyano-4-fluorophenyl)-3-(1-methylpiperidin-4-yl)urea
CID 78894638
N-(2-cyano-4-fluorophenyl)-2-(cyclopentylamino)acetamide
CID 82015810
5-fluoro-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 126791638
N-[2-[(2-cyano-4-fluorophenyl)carbamoylamino]ethyl]cyclopropanecarboxamide
CID 78894739
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853
1-(2,4-difluorophenyl)-3-(2-hydroxycyclohexyl)urea
CID 47091282
N-(2-cyano-4-fluorophenyl)-2-(thian-4-yl)acetamide
CID 80709860
1-(2-cyano-4-fluorophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115577068

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea (CID 111926835) is 1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea is N#Cc1cc(F)ccc1NC(=O)NC1CCCCC1CO.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea?
The InChIKey is JMGHMXCOJPFEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O2/c16-12-5-6-14(11(7-12)8-17)19-15(21)18-13-4-2-1-3-10(13)9-20/h5-7,10,13,20H,1-4,9H2,(H2,18,19,21).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea?
1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea has a molecular weight of 291.33 g/mol, XLogP of 2.37, 3 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-[2-(hydroxymethyl)cyclohexyl]urea is sourced from PubChem (CID 111926835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).