1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea

C16H14FN3O2 — CID 47070336

IUPAC1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea
SMILESN#Cc1cccc(NC(=O)NCc2ccc(CO)c(F)c2)c1
InChIInChI=1S/C16H14FN3O2/c17-15-7-12(4-5-13(15)10-21)9-19-16(22)20-14-3-1-2-11(6-14)8-18/h1-7,21H,9-10H2,(H2,19,20,22)
InChIKeyDZTFGJCYGTZKAY-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.51
Rot. Bonds4

About 1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea

1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea (PubChem CID 47070336) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea
PubChem CID47070336
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea
SMILESN#Cc1cccc(NC(=O)NCc2ccc(CO)c(F)c2)c1
InChIInChI=1S/C16H14FN3O2/c17-15-7-12(4-5-13(15)10-21)9-19-16(22)20-14-3-1-2-11(6-14)8-18/h1-7,21H,9-10H2,(H2,19,20,22)
InChIKeyDZTFGJCYGTZKAY-UHFFFAOYSA-N
XLogP2.51
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
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1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
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CID 114750430
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
N-[2-(3-cyanoanilino)-2-oxoethyl]-2-(4-fluorophenyl)acetamide
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CID 64780329
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CID 103352667
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CID 79529561
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CID 166333802

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea (CID 47070336) is 1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea is N#Cc1cccc(NC(=O)NCc2ccc(CO)c(F)c2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea?
The InChIKey is DZTFGJCYGTZKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c17-15-7-12(4-5-13(15)10-21)9-19-16(22)20-14-3-1-2-11(6-14)8-18/h1-7,21H,9-10H2,(H2,19,20,22).
What are the key properties of 1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea?
1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea has a molecular weight of 299.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 47070336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).