1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea

C17H15FN2O — CID 90552583

IUPAC1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
SMILESO=C(NCC#Cc1ccccc1F)NCc1ccccc1
InChIInChI=1S/C17H15FN2O/c18-16-11-5-4-9-15(16)10-6-12-19-17(21)20-13-14-7-2-1-3-8-14/h1-5,7-9,11H,12-13H2,(H2,19,20,21)
InChIKeyVCXGHWCXXHKVLZ-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.68
Rot. Bonds3

About 1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea

1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea (PubChem CID 90552583) has the molecular formula C17H15FN2O and a molecular weight of 282.32 g/mol. Its IUPAC name is 1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
PubChem CID90552583
Molecular FormulaC17H15FN2O
Molecular Weight282.32 g/mol
Exact Mass282.12
IUPAC Name1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
SMILESO=C(NCC#Cc1ccccc1F)NCc1ccccc1
InChIInChI=1S/C17H15FN2O/c18-16-11-5-4-9-15(16)10-6-12-19-17(21)20-13-14-7-2-1-3-8-14/h1-5,7-9,11H,12-13H2,(H2,19,20,21)
InChIKeyVCXGHWCXXHKVLZ-UHFFFAOYSA-N
XLogP2.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552596
1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552580
N-[3-(2-fluorophenyl)prop-2-ynyl]-2-(4-phenylphenyl)acetamide
CID 90547954
1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea
CID 90553175
N-[3-(2-fluorophenyl)prop-2-ynyl]-2-methoxyacetamide
CID 90547821
1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553839
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
N-[3-(2-fluorophenyl)prop-2-ynyl]-2-methylsulfanylbenzamide
CID 90547949
2-(4-fluorophenoxy)-N-[3-(2-fluorophenyl)prop-2-ynyl]acetamide
CID 90547905
N-[3-(2-fluorophenyl)prop-2-ynyl]-3-(4-methoxyphenyl)propanamide
CID 90547946
3-(4-fluorophenyl)-N-[3-(2-fluorophenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90547769
1-benzyl-3-[(5-chloro-2-fluorophenyl)methyl]urea
CID 110775324

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea?
The IUPAC name of 1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea (CID 90552583) is 1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea.
What is the SMILES notation for 1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea?
The canonical SMILES for 1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea is O=C(NCC#Cc1ccccc1F)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea?
The InChIKey is VCXGHWCXXHKVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O/c18-16-11-5-4-9-15(16)10-6-12-19-17(21)20-13-14-7-2-1-3-8-14/h1-5,7-9,11H,12-13H2,(H2,19,20,21).
What are the key properties of 1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea?
1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea has a molecular weight of 282.32 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea is sourced from PubChem (CID 90552583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).