3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide

C17H13F3N2O — CID 176938942

IUPAC3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide
SMILESCC#Cc1cc(F)c(F)c(Nc2ccc(C)cc2F)c1C(N)=O
InChIInChI=1S/C17H13F3N2O/c1-3-4-10-8-12(19)15(20)16(14(10)17(21)23)22-13-6-5-9(2)7-11(13)18/h5-8,22H,1-2H3,(H2,21,23)
InChIKeyTVSXRSKKRSQYHU-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.63
Rot. Bonds3

About 3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide

3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide (PubChem CID 176938942) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide
PubChem CID176938942
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide
SMILESCC#Cc1cc(F)c(F)c(Nc2ccc(C)cc2F)c1C(N)=O
InChIInChI=1S/C17H13F3N2O/c1-3-4-10-8-12(19)15(20)16(14(10)17(21)23)22-13-6-5-9(2)7-11(13)18/h5-8,22H,1-2H3,(H2,21,23)
InChIKeyTVSXRSKKRSQYHU-UHFFFAOYSA-N
XLogP3.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone
CID 176938927
3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 176938871
4-fluoro-2-(2-fluoro-4-methylanilino)-3-methylbenzamide
CID 166873038
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 143223174
3,4,6-trifluoro-2-N-(2-fluoro-4-methylphenyl)-1-N-methylbenzene-1,2-diamine
CID 143758150
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
CID 171642357
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
ethane;3-(2-fluoro-4-methylanilino)-5-prop-1-ynyl-1,2-dihydropyridine-4-carboxamide
CID 176938954
2-cyclopropyl-4-fluoro-6-(2-fluoro-4-methylanilino)benzamide
CID 176938951
ethane;6-ethyl-3,4-difluoro-2-N-(2-fluoro-4-methylphenyl)benzene-1,2-diamine
CID 143399809
3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(hydroxyamino)methyl]benzamide;ethane
CID 143173019

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide (CID 176938942) is 3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide is CC#Cc1cc(F)c(F)c(Nc2ccc(C)cc2F)c1C(N)=O.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide?
The InChIKey is TVSXRSKKRSQYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O/c1-3-4-10-8-12(19)15(20)16(14(10)17(21)23)22-13-6-5-9(2)7-11(13)18/h5-8,22H,1-2H3,(H2,21,23).
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide?
3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide has a molecular weight of 318.30 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide is sourced from PubChem (CID 176938942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).