2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide

C12H10F7N3O2 — CID 140538447

IUPAC2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(N)=O)c(NCC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H10F7N3O2/c13-10(14,11(15,16)12(17,18)19)4-22-7-3-5(8(20)23)1-2-6(7)9(21)24/h1-3,22H,4H2,(H2,20,23)(H2,21,24)
InChIKeyMXWPIKKFPQAGLE-UHFFFAOYSA-N
MW361.22 g/mol
LogP2.13
Rot. Bonds6

About 2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide

2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide (PubChem CID 140538447) has the molecular formula C12H10F7N3O2 and a molecular weight of 361.22 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide
PubChem CID140538447
Molecular FormulaC12H10F7N3O2
Molecular Weight361.22 g/mol
Exact Mass361.07
IUPAC Name2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(N)=O)c(NCC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H10F7N3O2/c13-10(14,11(15,16)12(17,18)19)4-22-7-3-5(8(20)23)1-2-6(7)9(21)24/h1-3,22H,4H2,(H2,20,23)(H2,21,24)
InChIKeyMXWPIKKFPQAGLE-UHFFFAOYSA-N
XLogP2.13
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.22
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylsulfonylethylamino)benzene-1,4-dicarboxamide
CID 67418978
4-fluoro-3-[(3-hydroxy-2,2-dimethylpropyl)amino]benzamide
CID 81412227
2-[[(2R)-butan-2-yl]amino]benzene-1,4-dicarboxamide
CID 140538473
3-amino-4-(2,2-dimethylpropylamino)benzamide
CID 61166870
2-[[(2R)-3-methylbutan-2-yl]amino]benzene-1,4-dicarboxamide
CID 70906211
4-(2,2-dimethylpropylamino)-3-methylbenzamide
CID 61324735
2-phosphanylbenzene-1,4-dicarboxamide
CID 174651487
4-[(5-carbamoyl-2-fluoroanilino)methyl]benzoic acid
CID 65348107
2-(2,2-dimethylpropylamino)-5-methylbenzene-1,4-dicarboxamide
CID 70906208
4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide
CID 114115594
3-[(2-aminoacetyl)amino]-4-fluorobenzamide
CID 43706066
2-(cyclopropylmethylamino)-4-N-[(1S,5R)-8-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide
CID 67402493

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide?
The IUPAC name of 2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide (CID 140538447) is 2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide?
The canonical SMILES for 2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide is NC(=O)c1ccc(C(N)=O)c(NCC(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide?
The InChIKey is MXWPIKKFPQAGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F7N3O2/c13-10(14,11(15,16)12(17,18)19)4-22-7-3-5(8(20)23)1-2-6(7)9(21)24/h1-3,22H,4H2,(H2,20,23)(H2,21,24).
What are the key properties of 2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide?
2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide has a molecular weight of 361.22 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,4-heptafluorobutylamino)benzene-1,4-dicarboxamide is sourced from PubChem (CID 140538447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).