2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide

C10H4F5NO — CID 60697788

IUPAC2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H4F5NO/c1-2-3-16-10(17)4-5(11)7(13)9(15)8(14)6(4)12/h1H,3H2,(H,16,17)
InChIKeyHITPJVUSDZRLSC-UHFFFAOYSA-N
MW249.14 g/mol
LogP1.75
Rot. Bonds2

About 2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide

2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide (PubChem CID 60697788) has the molecular formula C10H4F5NO and a molecular weight of 249.14 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide
PubChem CID60697788
Molecular FormulaC10H4F5NO
Molecular Weight249.14 g/mol
Exact Mass249.02
IUPAC Name2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C10H4F5NO/c1-2-3-16-10(17)4-5(11)7(13)9(15)8(14)6(4)12/h1H,3H2,(H,16,17)
InChIKeyHITPJVUSDZRLSC-UHFFFAOYSA-N
XLogP1.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-N-prop-2-ynylbenzamide
CID 103767922
4-(18F)fluoro-N-prop-2-ynyl(18F)benzamide
CID 87412012
2-fluoro-3-methyl-N-prop-2-ynylbenzamide
CID 80717864
4-fluoro-5-methyl-N-prop-2-ynyl-1H-pyrazole-3-carboxamide
CID 130619260
N-(3,3-dimethyl-2-oxobutyl)-2,3,4,5,6-pentafluorobenzamide
CID 64991463
5-chloro-2,3-difluoro-N-prop-2-ynylbenzamide
CID 164645940
2,3,4,5,6-pentafluoro-N-pent-1-yn-3-ylbenzamide
CID 114160990
N-(2-cyanopropyl)-2,3,4,5,6-pentafluorobenzamide
CID 55102144
4-amino-3-fluoro-N-prop-2-ynylbenzamide
CID 62678151
N-[3-(dimethylamino)propyl]-2,3,4,5,6-pentafluorobenzamide
CID 4207479
2-amino-4-fluoro-N-prop-2-ynylbenzamide
CID 62074165
methyl 2-chloro-3-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoate
CID 103492989

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide (CID 60697788) is 2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide is C#CCNC(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide?
The InChIKey is HITPJVUSDZRLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F5NO/c1-2-3-16-10(17)4-5(11)7(13)9(15)8(14)6(4)12/h1H,3H2,(H,16,17).
What are the key properties of 2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide?
2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide has a molecular weight of 249.14 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 60697788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).