1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea

C15H18FN3O — CID 63359347

IUPAC1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea
SMILESN#Cc1ccc(CNC(=O)NC2CCCCC2)c(F)c1
InChIInChI=1S/C15H18FN3O/c16-14-8-11(9-17)6-7-12(14)10-18-15(20)19-13-4-2-1-3-5-13/h6-8,13H,1-5,10H2,(H2,18,19,20)
InChIKeyWSIRECRMXPSXNU-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.83
Rot. Bonds3

About 1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea

1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea (PubChem CID 63359347) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea
PubChem CID63359347
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea
SMILESN#Cc1ccc(CNC(=O)NC2CCCCC2)c(F)c1
InChIInChI=1S/C15H18FN3O/c16-14-8-11(9-17)6-7-12(14)10-18-15(20)19-13-4-2-1-3-5-13/h6-8,13H,1-5,10H2,(H2,18,19,20)
InChIKeyWSIRECRMXPSXNU-UHFFFAOYSA-N
XLogP2.83
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-cyano-2-fluorophenyl)methyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 79209191
1-[(3-cyanophenyl)methyl]-3-cyclohexylurea
CID 47216904
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]urea
CID 95968706
N-[(4-cyano-2-fluorophenyl)methyl]-2-cyclopropylacetamide
CID 55188581
N-[(4-cyano-2-fluorophenyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111538113
1-(4-cyano-2-fluorophenyl)-3-cyclobutylurea
CID 113268765
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea
CID 95317337
2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine
CID 111758832
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111508720
N-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-4-yl]cyclobutanecarboxamide
CID 163357727
3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
CID 28575792
1-[(4-cyano-2-fluorophenyl)methyl]-3-(thiophen-3-ylmethyl)urea
CID 56827508

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea?
The IUPAC name of 1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea (CID 63359347) is 1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea?
The canonical SMILES for 1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea is N#Cc1ccc(CNC(=O)NC2CCCCC2)c(F)c1.
What is the InChIKey of 1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea?
The InChIKey is WSIRECRMXPSXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O/c16-14-8-11(9-17)6-7-12(14)10-18-15(20)19-13-4-2-1-3-5-13/h6-8,13H,1-5,10H2,(H2,18,19,20).
What are the key properties of 1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea?
1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea has a molecular weight of 275.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyano-2-fluorophenyl)methyl]-3-cyclohexylurea is sourced from PubChem (CID 63359347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).