1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea

C14H14FN3O — CID 169150541

IUPAC1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea
SMILESN#Cc1cccc(CNC(=O)NC23CC(F)(C2)C3)c1
InChIInChI=1S/C14H14FN3O/c15-13-7-14(8-13,9-13)18-12(19)17-6-11-3-1-2-10(4-11)5-16/h1-4H,6-9H2,(H2,17,18,19)
InChIKeyNACMNKPEIDOUJS-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.00
Rot. Bonds3

About 1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea

1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea (PubChem CID 169150541) has the molecular formula C14H14FN3O and a molecular weight of 259.28 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea
PubChem CID169150541
Molecular FormulaC14H14FN3O
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Name1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea
SMILESN#Cc1cccc(CNC(=O)NC23CC(F)(C2)C3)c1
InChIInChI=1S/C14H14FN3O/c15-13-7-14(8-13,9-13)18-12(19)17-6-11-3-1-2-10(4-11)5-16/h1-4H,6-9H2,(H2,17,18,19)
InChIKeyNACMNKPEIDOUJS-UHFFFAOYSA-N
XLogP2.00
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 16795379
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1-[(3-cyanophenyl)methyl]-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936552
2-chloro-N-[(3-cyanophenyl)methylcarbamoyl]acetamide
CID 62313877
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CID 47216904
1-[(3-cyanophenyl)methyl]-3-[(4S)-4-fluoro-2-bicyclo[3.1.1]heptanyl]urea
CID 170134352
1-butan-2-yl-3-[(3-cyanophenyl)methyl]urea
CID 47216352
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
CID 107028199
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
1-[(3-cyanophenyl)methyl]-3-(furan-2-ylmethyl)urea
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4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea (CID 169150541) is 1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea is N#Cc1cccc(CNC(=O)NC23CC(F)(C2)C3)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea?
The InChIKey is NACMNKPEIDOUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O/c15-13-7-14(8-13,9-13)18-12(19)17-6-11-3-1-2-10(4-11)5-16/h1-4H,6-9H2,(H2,17,18,19).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea?
1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea has a molecular weight of 259.28 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-(3-fluoro-1-bicyclo[1.1.1]pentanyl)urea is sourced from PubChem (CID 169150541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).