3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane

C16H15F4NO — CID 171642357

IUPAC3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
SMILESCC.Cc1ccc(Nc2c(C(=O)F)ccc(F)c2F)c(F)c1
InChIInChI=1S/C14H9F4NO.C2H6/c1-7-2-5-11(10(16)6-7)19-13-8(14(18)20)3-4-9(15)12(13)17;1-2/h2-6,19H,1H3;1-2H3
InChIKeyRBGYWJDLSGCRKQ-UHFFFAOYSA-N
MW313.29 g/mol
LogP5.29
Rot. Bonds3

About 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane

3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane (PubChem CID 171642357) has the molecular formula C16H15F4NO and a molecular weight of 313.29 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane.

Molecular Properties

Compound Name3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
PubChem CID171642357
Molecular FormulaC16H15F4NO
Molecular Weight313.29 g/mol
Exact Mass313.11
IUPAC Name3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane
SMILESCC.Cc1ccc(Nc2c(C(=O)F)ccc(F)c2F)c(F)c1
InChIInChI=1S/C14H9F4NO.C2H6/c1-7-2-5-11(10(16)6-7)19-13-8(14(18)20)3-4-9(15)12(13)17;1-2/h2-6,19H,1H3;1-2H3
InChIKeyRBGYWJDLSGCRKQ-UHFFFAOYSA-N
XLogP5.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.29
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-hydroxybenzamide
CID 143223156
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methylbenzamide
CID 143223174
3,4-difluoro-2-(2-fluoro-4-methylanilino)-N-methoxybenzamide;ethane
CID 164602895
ethane;3,4,5-trifluoro-2-(2-fluoro-4-methylanilino)benzoic acid
CID 142108942
4-fluoro-2-(2-fluoro-4-methylanilino)-3-methylbenzamide
CID 166873038
2-(2-chloro-4-methylanilino)-3,4-difluorobenzoic acid
CID 142266274
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
1-[[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]amino]-3-(2-hydroxyethyl)urea;ethane;2-methylpropane
CID 142912634
1-[3,4,6-trifluoro-2-(2-fluoro-4-methylanilino)phenyl]ethanone
CID 176938927
[2-hydroxy-3-(methylideneamino)oxypropyl] 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoate
CID 170207894
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane
CID 143442411
2-(diethylamino)-N-[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]azetidin-3-yl]acetamide
CID 129230138

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane?
The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane (CID 171642357) is 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane.
What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane?
The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane is CC.Cc1ccc(Nc2c(C(=O)F)ccc(F)c2F)c(F)c1.
What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane?
The InChIKey is RBGYWJDLSGCRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO.C2H6/c1-7-2-5-11(10(16)6-7)19-13-8(14(18)20)3-4-9(15)12(13)17;1-2/h2-6,19H,1H3;1-2H3.
What are the key properties of 3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane?
3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl fluoride;ethane has a molecular weight of 313.29 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 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)benzoyl fluoride;ethane is sourced from PubChem (CID 171642357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).