3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide

C18H12F10N2O3 — CID 23504106

IUPAC3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide
SMILESO=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1F
InChIInChI=1S/C18H12F10N2O3/c19-10-3-2-9(15(32)30-33-6-5-31)14(13(10)21)29-12-4-1-8(7-11(12)20)16(22,17(23,24)25)18(26,27)28/h1-4,7,29,31H,5-6H2,(H,30,32)
InChIKeyAJYLHNAKDFAXDE-UHFFFAOYSA-N
MW494.29 g/mol
LogP4.79
Rot. Bonds7

About 3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide

3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide (PubChem CID 23504106) has the molecular formula C18H12F10N2O3 and a molecular weight of 494.29 g/mol. Its IUPAC name is 3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide.

Molecular Properties

Compound Name3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide
PubChem CID23504106
Molecular FormulaC18H12F10N2O3
Molecular Weight494.29 g/mol
Exact Mass494.07
IUPAC Name3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide
SMILESO=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1F
InChIInChI=1S/C18H12F10N2O3/c19-10-3-2-9(15(32)30-33-6-5-31)14(13(10)21)29-12-4-1-8(7-11(12)20)16(22,17(23,24)25)18(26,27)28/h1-4,7,29,31H,5-6H2,(H,30,32)
InChIKeyAJYLHNAKDFAXDE-UHFFFAOYSA-N
XLogP4.79
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-difluoro-2-[2-fluoro-4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504099
3,4-difluoro-2-[2-fluoro-4-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propyl]anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504097
3,4-difluoro-2-(2-fluoro-4-propylanilino)-N-(2-hydroxyethoxy)benzamide
CID 10126260
3,4-difluoro-2-[2-fluoro-4-(3-methoxypropyl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 10216123
3,4-difluoro-2-[2-fluoro-4-(methylsulfanylmethyl)anilino]-N-(2-hydroxyethoxy)benzamide
CID 23504105
3,4-difluoro-2-[2-fluoro-4-[(2S)-2-methylbutyl]anilino]-N-(2-hydroxyethoxy)benzamide
CID 87923083
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(3-hydroxypentoxy)benzamide
CID 22286512
4-fluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10224849
ethyl 4-[2,3-difluoro-6-(2-hydroxyethoxycarbamoyl)anilino]benzoate
CID 150191045
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
2-(4-chloro-2-fluoroanilino)-3,4-difluoro-N-[[2-(hydroxymethyl)cyclopropyl]methoxy]benzamide
CID 22271572
4,5-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)benzamide
CID 10114957

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide?
The IUPAC name of 3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide (CID 23504106) is 3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide.
What is the SMILES notation for 3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide?
The canonical SMILES for 3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide is O=C(NOCCO)c1ccc(F)c(F)c1Nc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1F.
What is the InChIKey of 3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide?
The InChIKey is AJYLHNAKDFAXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F10N2O3/c19-10-3-2-9(15(32)30-33-6-5-31)14(13(10)21)29-12-4-1-8(7-11(12)20)16(22,17(23,24)25)18(26,27)28/h1-4,7,29,31H,5-6H2,(H,30,32).
What are the key properties of 3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide?
3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide has a molecular weight of 494.29 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-2-[2-fluoro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-N-(2-hydroxyethoxy)benzamide is sourced from PubChem (CID 23504106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).