3,4,5-trifluoro-N-pent-4-ynylbenzamide

C12H10F3NO — CID 103708893

IUPAC3,4,5-trifluoro-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H10F3NO/c1-2-3-4-5-16-12(17)8-6-9(13)11(15)10(14)7-8/h1,6-7H,3-5H2,(H,16,17)
InChIKeyQLCPFLWVZCAVNH-UHFFFAOYSA-N
MW241.21 g/mol
LogP2.25
Rot. Bonds4

About 3,4,5-trifluoro-N-pent-4-ynylbenzamide

3,4,5-trifluoro-N-pent-4-ynylbenzamide (PubChem CID 103708893) has the molecular formula C12H10F3NO and a molecular weight of 241.21 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-pent-4-ynylbenzamide.

Molecular Properties

Compound Name3,4,5-trifluoro-N-pent-4-ynylbenzamide
PubChem CID103708893
Molecular FormulaC12H10F3NO
Molecular Weight241.21 g/mol
Exact Mass241.07
IUPAC Name3,4,5-trifluoro-N-pent-4-ynylbenzamide
SMILESC#CCCCNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H10F3NO/c1-2-3-4-5-16-12(17)8-6-9(13)11(15)10(14)7-8/h1,6-7H,3-5H2,(H,16,17)
InChIKeyQLCPFLWVZCAVNH-UHFFFAOYSA-N
XLogP2.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5-fluoro-N-pent-4-ynylbenzamide
CID 103708770
3-fluoro-N-hex-5-ynyl-4-methylbenzamide
CID 103757933
3-fluoro-4-nitro-N-pent-4-ynylbenzamide
CID 103708940
N-(5-amino-5-oxopentyl)-3,4,5-trifluorobenzamide
CID 103896382
3-fluoro-N-hex-5-ynyl-4-methoxybenzamide
CID 113256108
3,4-dimethyl-N-pent-4-ynylbenzamide
CID 103708908
3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175919
N-[2-(cyclopropanecarbonylamino)ethyl]-3,4,5-trifluorobenzamide
CID 115610674
3,4,5-trifluoro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103861735
N-pent-4-ynyl-3-sulfanylbenzamide
CID 106222521
2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
CID 104682373
5-bromo-N-pent-4-ynylpyridine-3-carboxamide
CID 103709015

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-pent-4-ynylbenzamide?
The IUPAC name of 3,4,5-trifluoro-N-pent-4-ynylbenzamide (CID 103708893) is 3,4,5-trifluoro-N-pent-4-ynylbenzamide.
What is the SMILES notation for 3,4,5-trifluoro-N-pent-4-ynylbenzamide?
The canonical SMILES for 3,4,5-trifluoro-N-pent-4-ynylbenzamide is C#CCCCNC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3,4,5-trifluoro-N-pent-4-ynylbenzamide?
The InChIKey is QLCPFLWVZCAVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO/c1-2-3-4-5-16-12(17)8-6-9(13)11(15)10(14)7-8/h1,6-7H,3-5H2,(H,16,17).
What are the key properties of 3,4,5-trifluoro-N-pent-4-ynylbenzamide?
3,4,5-trifluoro-N-pent-4-ynylbenzamide has a molecular weight of 241.21 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-pent-4-ynylbenzamide is sourced from PubChem (CID 103708893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).