2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride

C9F17NO — CID 14249747

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride
SMILESO=C(F)C(F)(N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C9F17NO/c10-1(28)2(11,7(20,21)22)27-8(23,24)5(16,17)3(12,13)4(14,15)6(18,19)9(27,25)26
InChIKeyPYSRQBYLKZHDCM-UHFFFAOYSA-N
MW461.07 g/mol
LogP4.75
Rot. Bonds2

About 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride

2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride (PubChem CID 14249747) has the molecular formula C9F17NO and a molecular weight of 461.07 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride
PubChem CID14249747
Molecular FormulaC9F17NO
Molecular Weight461.07 g/mol
Exact Mass460.97
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride
SMILESO=C(F)C(F)(N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F
InChIInChI=1S/C9F17NO/c10-1(28)2(11,7(20,21)22)27-8(23,24)5(16,17)3(12,13)4(14,15)6(18,19)9(27,25)26
InChIKeyPYSRQBYLKZHDCM-UHFFFAOYSA-N
XLogP4.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.07
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoic acid
CID 98130159
potassium 2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoate
CID 5235810
Sodium 3-(2,2,3,3,4,4,5,5,6,6-decafluoro-1-piperidinyl)-2,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 126957410
3,3,3-trifluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)-2-(trifluoromethyl)propanoic acid
CID 88649885
2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)piperidine
CID 2776242
2-[2,2,3,3,5,5,6,6,7,7-decafluoro-4-(trifluoromethyl)-1,4-diazepan-1-yl]-2,2-difluoroacetyl fluoride
CID 91695023
potassium 2-[difluoro-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)methyl]-2,3,3,3-tetrafluoropropanoate
CID 3767193
2,2,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-1-(1,1,2,3,3-pentafluoroprop-2-enyl)quinoline
CID 88680708
sodium 6-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]hexanoate
CID 130238272
2,2,3,3-tetrafluoro-3-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanal
CID 174910372
3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoyl fluoride
CID 12585986
sodium 4-[[2-[(2,2,3,3,4,4,5,5,6,6-decafluoropiperidin-1-yl)-difluoromethyl]-2,3,3,3-tetrafluoropropanoyl]amino]benzenesulfonate
CID 129185121

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride (CID 14249747) is 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride is O=C(F)C(F)(N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C(F)(F)F.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride?
The InChIKey is PYSRQBYLKZHDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9F17NO/c10-1(28)2(11,7(20,21)22)27-8(23,24)5(16,17)3(12,13)4(14,15)6(18,19)9(27,25)26.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride?
2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride has a molecular weight of 461.07 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroazepan-1-yl)-2,3,3,3-tetrafluoropropanoyl fluoride is sourced from PubChem (CID 14249747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).