2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

C17H10BrF4NO — CID 18272856

IUPAC2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(F)cc1Br
InChIInChI=1S/C17H10BrF4NO/c18-15-10-13(19)6-7-14(15)16(24)23-8-2-4-11-3-1-5-12(9-11)17(20,21)22/h1,3,5-7,9-10H,8H2,(H,23,24)
InChIKeyIIUWCPSTJXUHNF-UHFFFAOYSA-N
MW400.17 g/mol
LogP4.39
Rot. Bonds2

About 2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide

2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (PubChem CID 18272856) has the molecular formula C17H10BrF4NO and a molecular weight of 400.17 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
PubChem CID18272856
Molecular FormulaC17H10BrF4NO
Molecular Weight400.17 g/mol
Exact Mass398.99
IUPAC Name2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(F)cc1Br
InChIInChI=1S/C17H10BrF4NO/c18-15-10-13(19)6-7-14(15)16(24)23-8-2-4-11-3-1-5-12(9-11)17(20,21)22/h1,3,5-7,9-10H,8H2,(H,23,24)
InChIKeyIIUWCPSTJXUHNF-UHFFFAOYSA-N
XLogP4.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.17
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
2-(thiophene-2-carbonyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825077
5-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550637
4,5-dimethoxy-2-nitro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31871227
1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553779
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18287038
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743
2-(1,3-thiazol-4-ylmethoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 78841200
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The IUPAC name of 2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide (CID 18272856) is 2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The canonical SMILES for 2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
The InChIKey is IIUWCPSTJXUHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF4NO/c18-15-10-13(19)6-7-14(15)16(24)23-8-2-4-11-3-1-5-12(9-11)17(20,21)22/h1,3,5-7,9-10H,8H2,(H,23,24).
What are the key properties of 2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide?
2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide has a molecular weight of 400.17 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide is sourced from PubChem (CID 18272856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).