1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea

C16H11F3N2O — CID 90552580

IUPAC1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
SMILESO=C(NCC#Cc1ccccc1F)Nc1c(F)cccc1F
InChIInChI=1S/C16H11F3N2O/c17-12-7-2-1-5-11(12)6-4-10-20-16(22)21-15-13(18)8-3-9-14(15)19/h1-3,5,7-9H,10H2,(H2,20,21,22)
InChIKeyDIIYEXLORYHVIF-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.28
Rot. Bonds2

About 1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea

1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea (PubChem CID 90552580) has the molecular formula C16H11F3N2O and a molecular weight of 304.27 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
PubChem CID90552580
Molecular FormulaC16H11F3N2O
Molecular Weight304.27 g/mol
Exact Mass304.08
IUPAC Name1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
SMILESO=C(NCC#Cc1ccccc1F)Nc1c(F)cccc1F
InChIInChI=1S/C16H11F3N2O/c17-12-7-2-1-5-11(12)6-4-10-20-16(22)21-15-13(18)8-3-9-14(15)19/h1-3,5,7-9H,10H2,(H2,20,21,22)
InChIKeyDIIYEXLORYHVIF-UHFFFAOYSA-N
XLogP3.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.28
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-[3-(2-fluorophenyl)prop-2-ynyl]-3-(2-methoxyphenyl)urea
CID 90552571
1-[3-(2-fluorophenyl)prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 90552592
1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552583
1-[(4-fluorophenyl)methyl]-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552596
4-[3-[(2,6-difluorophenyl)carbamoylamino]prop-1-ynyl]-N,N-dimethylbenzamide
CID 90553522
N-[3-(2-fluorophenyl)prop-2-ynyl]-2-methoxyacetamide
CID 90547821
1-(2,6-difluorophenyl)-3-[(2-methylphenyl)methyl]urea
CID 47133130
N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide
CID 90547862
1-(2,6-difluorophenyl)-3-propylurea
CID 21161249
N-[3-(2-fluorophenyl)prop-2-ynyl]-2-(4-phenylphenyl)acetamide
CID 90547954
N-[3-(2-fluorophenyl)prop-2-ynyl]-2-methylsulfanylbenzamide
CID 90547949
2-(4-fluorophenoxy)-N-[3-(2-fluorophenyl)prop-2-ynyl]acetamide
CID 90547905

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea (CID 90552580) is 1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea is O=C(NCC#Cc1ccccc1F)Nc1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea?
The InChIKey is DIIYEXLORYHVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O/c17-12-7-2-1-5-11(12)6-4-10-20-16(22)21-15-13(18)8-3-9-14(15)19/h1-3,5,7-9H,10H2,(H2,20,21,22).
What are the key properties of 1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea?
1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea has a molecular weight of 304.27 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[3-(2-fluorophenyl)prop-2-ynyl]urea is sourced from PubChem (CID 90552580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).