N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide

C15H6F5NO — CID 141392987

IUPACN-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide
SMILESC#Cc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H6F5NO/c1-2-7-3-5-8(6-4-7)21-15(22)9-10(16)12(18)14(20)13(19)11(9)17/h1,3-6H,(H,21,22)
InChIKeyWMTHBXCRSMWCRL-UHFFFAOYSA-N
MW311.21 g/mol
LogP3.62
Rot. Bonds2

About N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide

N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide (PubChem CID 141392987) has the molecular formula C15H6F5NO and a molecular weight of 311.21 g/mol. Its IUPAC name is N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide
PubChem CID141392987
Molecular FormulaC15H6F5NO
Molecular Weight311.21 g/mol
Exact Mass311.04
IUPAC NameN-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide
SMILESC#Cc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C15H6F5NO/c1-2-7-3-5-8(6-4-7)21-15(22)9-10(16)12(18)14(20)13(19)11(9)17/h1,3-6H,(H,21,22)
InChIKeyWMTHBXCRSMWCRL-UHFFFAOYSA-N
XLogP3.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 53.62
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

N-(4-ethynylphenyl)-3-(trifluoromethyl)benzamide
CID 3751377
2,3,5,6-tetrafluoro-1-N,4-N-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 1014494
3,5-diamino-N-(4-ethynylphenyl)benzamide
CID 59572021
methyl 2-(4-ethynylanilino)prop-2-enoate
CID 88880375
7-acetyl-N-(4-ethynylphenyl)naphthalene-2-carboxamide
CID 59326229
2-bromo-N-(4-ethynylphenyl)acetamide
CID 147225223
2,3,4,5,6-pentafluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 4232337
2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid
CID 163695404
4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide
CID 176949941
2,3,5,6-tetrafluoro-1-N,4-N-dinaphthalen-2-ylbenzene-1,4-dicarboxamide
CID 5018859
N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
CID 91398084
4,6-bis[(3-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;4,6-bis[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2,5-bis[(3-ethynylphenyl)carbamoyl]terephthalic acid;2,5-bis[(4-ethynylphenyl)carbamoyl]terephthalic acid;4-[(3-ethynylphenyl)carbamoyl]-6-[(4-ethynylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid;2-[(3-ethynylphenyl)carbamoyl]-5-[(4-ethynylphenyl)carbamoyl]terephthalic acid
CID 158130623

Frequently Asked Questions

What is the IUPAC name of N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide (CID 141392987) is N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide is C#Cc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is WMTHBXCRSMWCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6F5NO/c1-2-7-3-5-8(6-4-7)21-15(22)9-10(16)12(18)14(20)13(19)11(9)17/h1,3-6H,(H,21,22).
What are the key properties of N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide?
N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 311.21 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 141392987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).