2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane

C8H3F14N — CID 130266502

IUPAC2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane
SMILESFCC1C(F)(F)C(F)(F)N(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8H3F14N/c9-1-2-3(10,11)5(14,15)7(18,19)23(8(20,21)22)6(16,17)4(2,12)13/h2H,1H2
InChIKeyLCKMAXXFFLOIBJ-UHFFFAOYSA-N
MW379.09 g/mol
LogP4.50
Rot. Bonds1

About 2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane

2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane (PubChem CID 130266502) has the molecular formula C8H3F14N and a molecular weight of 379.09 g/mol. Its IUPAC name is 2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane.

Molecular Properties

Compound Name2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane
PubChem CID130266502
Molecular FormulaC8H3F14N
Molecular Weight379.09 g/mol
Exact Mass379.00
IUPAC Name2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane
SMILESFCC1C(F)(F)C(F)(F)N(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C8H3F14N/c9-1-2-3(10,11)5(14,15)7(18,19)23(8(20,21)22)6(16,17)4(2,12)13/h2H,1H2
InChIKeyLCKMAXXFFLOIBJ-UHFFFAOYSA-N
XLogP4.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)piperidine
CID 2776242
(4aS,8aS)-1,1,3,3,4,4,4a,5,5,6,6,7,7,8,8,8a-hexadecafluoro-2-(trifluoromethyl)isoquinoline
CID 95054914
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
1-[(E)-2-ethoxy-1,3,3,3-tetrafluoroprop-1-enyl]-2,2,3,3,5,5,6,6-octafluoro-4-(trifluoromethyl)piperazine
CID 146542041
1-bromo-2,2,4,4,5,5-hexafluoro-3-(trifluoromethyl)imidazolidine
CID 13407868
2,2,4,4-tetrafluoro-3-(fluoromethyl)thiolane
CID 66730207
2,2,3,3,5,5,6,6-octafluoro-1-methyl-4-(1,1,2,2,3-pentafluoropropyl)piperazine
CID 130266565
potassium 2,3,3,3-tetrafluoro-2-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanoate
CID 5235810
2,2,3,3,4,4,5,5-octafluoro-1-(1,1,2,3,3,3-hexafluoropropyl)pyrrolidine
CID 101245741
2,2,3,3-tetrafluoro-3-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)propanal
CID 174910372
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
potassium 2-[difluoro-(2,2,3,3,4,4,5,5-octafluoropyrrolidin-1-yl)methyl]-2,3,3,3-tetrafluoropropanoate
CID 3767193

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane?
The IUPAC name of 2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane (CID 130266502) is 2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane.
What is the SMILES notation for 2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane?
The canonical SMILES for 2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane is FCC1C(F)(F)C(F)(F)N(C(F)(F)F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane?
The InChIKey is LCKMAXXFFLOIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F14N/c9-1-2-3(10,11)5(14,15)7(18,19)23(8(20,21)22)6(16,17)4(2,12)13/h2H,1H2.
What are the key properties of 2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane?
2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane has a molecular weight of 379.09 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,6,6,7,7-decafluoro-5-(fluoromethyl)-1-(trifluoromethyl)azepane is sourced from PubChem (CID 130266502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).