3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane

C12H16F7N — CID 162620221

IUPAC3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane
SMILESC=C(C)C(F)(F)C(F)N1CCCCC(F)(C(F)(F)F)C1
InChIInChI=1S/C12H16F7N/c1-8(2)11(15,16)9(13)20-6-4-3-5-10(14,7-20)12(17,18)19/h9H,1,3-7H2,2H3
InChIKeyKGHBAJRRTUEJKD-UHFFFAOYSA-N
MW307.25 g/mol
LogP4.25
Rot. Bonds3

About 3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane

3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane (PubChem CID 162620221) has the molecular formula C12H16F7N and a molecular weight of 307.25 g/mol. Its IUPAC name is 3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane.

Molecular Properties

Compound Name3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane
PubChem CID162620221
Molecular FormulaC12H16F7N
Molecular Weight307.25 g/mol
Exact Mass307.12
IUPAC Name3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane
SMILESC=C(C)C(F)(F)C(F)N1CCCCC(F)(C(F)(F)F)C1
InChIInChI=1S/C12H16F7N/c1-8(2)11(15,16)9(13)20-6-4-3-5-10(14,7-20)12(17,18)19/h9H,1,3-7H2,2H3
InChIKeyKGHBAJRRTUEJKD-UHFFFAOYSA-N
XLogP4.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane?
The IUPAC name of 3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane (CID 162620221) is 3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane.
What is the SMILES notation for 3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane?
The canonical SMILES for 3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane is C=C(C)C(F)(F)C(F)N1CCCCC(F)(C(F)(F)F)C1.
What is the InChIKey of 3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane?
The InChIKey is KGHBAJRRTUEJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F7N/c1-8(2)11(15,16)9(13)20-6-4-3-5-10(14,7-20)12(17,18)19/h9H,1,3-7H2,2H3.
What are the key properties of 3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane?
3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane has a molecular weight of 307.25 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(trifluoromethyl)-1-(1,2,2-trifluoro-3-methylbut-3-enyl)azepane is sourced from PubChem (CID 162620221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).