1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea

C17H14F2N2O — CID 90552596

IUPAC1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
SMILESO=C(NCC#Cc1ccccc1F)NCc1ccc(F)cc1
InChIInChI=1S/C17H14F2N2O/c18-15-9-7-13(8-10-15)12-21-17(22)20-11-3-5-14-4-1-2-6-16(14)19/h1-2,4,6-10H,11-12H2,(H2,20,21,22)
InChIKeyOWCCIIMKYUEUCT-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.82
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea

1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea (PubChem CID 90552596) has the molecular formula C17H14F2N2O and a molecular weight of 300.31 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
PubChem CID90552596
Molecular FormulaC17H14F2N2O
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
SMILESO=C(NCC#Cc1ccccc1F)NCc1ccc(F)cc1
InChIInChI=1S/C17H14F2N2O/c18-15-9-7-13(8-10-15)12-21-17(22)20-11-3-5-14-4-1-2-6-16(14)19/h1-2,4,6-10H,11-12H2,(H2,20,21,22)
InChIKeyOWCCIIMKYUEUCT-UHFFFAOYSA-N
XLogP2.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.82
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-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552583
1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyphenyl)prop-2-ynyl]urea
CID 90553175
2-(4-fluorophenoxy)-N-[3-(2-fluorophenyl)prop-2-ynyl]acetamide
CID 90547905
1-[3-(2-fluorophenyl)prop-2-ynyl]-3-(2-methoxyphenyl)urea
CID 90552571
1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)prop-2-ynyl]urea
CID 90553066
N-[3-(2-fluorophenyl)prop-2-ynyl]-2-(4-phenylphenyl)acetamide
CID 90547954
1-[(4-methoxyphenyl)methyl]-3-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553839
2-[(4-fluorophenyl)methylcarbamoylamino]-N-[1-(2-fluorophenyl)propan-2-yl]acetamide
CID 86828516
1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90552592
N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide
CID 90547862
N-[3-(2-fluorophenyl)prop-2-ynyl]-3-(4-methoxyphenyl)propanamide
CID 90547946
2-[3-[[2-(4-fluorophenyl)acetyl]amino]prop-1-ynyl]-N-methylbenzamide
CID 90550373

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea (CID 90552596) is 1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea is O=C(NCC#Cc1ccccc1F)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea?
The InChIKey is OWCCIIMKYUEUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O/c18-15-9-7-13(8-10-15)12-21-17(22)20-11-3-5-14-4-1-2-6-16(14)19/h1-2,4,6-10H,11-12H2,(H2,20,21,22).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea?
1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea has a molecular weight of 300.31 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea is sourced from PubChem (CID 90552596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).