N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide

C16H11FINO — CID 90547862

IUPACN-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide
SMILESO=C(NCC#Cc1ccccc1F)c1ccccc1I
InChIInChI=1S/C16H11FINO/c17-14-9-3-1-6-12(14)7-5-11-19-16(20)13-8-2-4-10-15(13)18/h1-4,6,8-10H,11H2,(H,19,20)
InChIKeyAVTLOTWNQSQHMW-UHFFFAOYSA-N
MW379.17 g/mol
LogP3.21
Rot. Bonds2

About N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide

N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide (PubChem CID 90547862) has the molecular formula C16H11FINO and a molecular weight of 379.17 g/mol. Its IUPAC name is N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide
PubChem CID90547862
Molecular FormulaC16H11FINO
Molecular Weight379.17 g/mol
Exact Mass378.99
IUPAC NameN-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide
SMILESO=C(NCC#Cc1ccccc1F)c1ccccc1I
InChIInChI=1S/C16H11FINO/c17-14-9-3-1-6-12(14)7-5-11-19-16(20)13-8-2-4-10-15(13)18/h1-4,6,8-10H,11H2,(H,19,20)
InChIKeyAVTLOTWNQSQHMW-UHFFFAOYSA-N
XLogP3.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.17
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-fluorophenyl)prop-2-ynyl]-2-methylsulfanylbenzamide
CID 90547949
N-but-2-ynyl-2-iodobenzamide
CID 115866883
3-(4-fluorophenyl)-N-[3-(2-fluorophenyl)prop-2-ynyl]-1H-pyrazole-5-carboxamide
CID 90547769
N-[3-(2-fluorophenyl)prop-2-ynyl]-2-methoxyacetamide
CID 90547821
2-iodo-N-prop-2-ynylbenzamide
CID 18110013
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
4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide
CID 90547842
N-[3-(2-fluorophenyl)prop-2-ynyl]-6-oxopyran-3-carboxamide
CID 90547962
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
2-(4-fluorophenoxy)-N-[3-(2-fluorophenyl)prop-2-ynyl]acetamide
CID 90547905

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide?
The IUPAC name of N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide (CID 90547862) is N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide.
What is the SMILES notation for N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide?
The canonical SMILES for N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide is O=C(NCC#Cc1ccccc1F)c1ccccc1I.
What is the InChIKey of N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide?
The InChIKey is AVTLOTWNQSQHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FINO/c17-14-9-3-1-6-12(14)7-5-11-19-16(20)13-8-2-4-10-15(13)18/h1-4,6,8-10H,11H2,(H,19,20).
What are the key properties of N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide?
N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide has a molecular weight of 379.17 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluorophenyl)prop-2-ynyl]-2-iodobenzamide is sourced from PubChem (CID 90547862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).