(7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine

C17H24F3N — CID 170271480

IUPAC(7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine
SMILESC=C(C)CN1C=CCC(CCCC(F)(F)F)=C/C1=C/CC
InChIInChI=1S/C17H24F3N/c1-4-7-16-12-15(8-5-10-17(18,19)20)9-6-11-21(16)13-14(2)3/h6-7,11-12H,2,4-5,8-10,13H2,1,3H3/b16-7-
InChIKeyCLLBMMDMHOVHIA-APSNUPSMSA-N
MW299.38 g/mol
LogP5.73
Rot. Bonds6

About (7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine

(7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine (PubChem CID 170271480) has the molecular formula C17H24F3N and a molecular weight of 299.38 g/mol. Its IUPAC name is (7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine.

Molecular Properties

Compound Name(7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine
PubChem CID170271480
Molecular FormulaC17H24F3N
Molecular Weight299.38 g/mol
Exact Mass299.19
IUPAC Name(7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine
SMILESC=C(C)CN1C=CCC(CCCC(F)(F)F)=C/C1=C/CC
InChIInChI=1S/C17H24F3N/c1-4-7-16-12-15(8-5-10-17(18,19)20)9-6-11-21(16)13-14(2)3/h6-7,11-12H,2,4-5,8-10,13H2,1,3H3/b16-7-
InChIKeyCLLBMMDMHOVHIA-APSNUPSMSA-N
XLogP5.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.38
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine?
The IUPAC name of (7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine (CID 170271480) is (7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine.
What is the SMILES notation for (7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine?
The canonical SMILES for (7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine is C=C(C)CN1C=CCC(CCCC(F)(F)F)=C/C1=C/CC.
What is the InChIKey of (7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine?
The InChIKey is CLLBMMDMHOVHIA-APSNUPSMSA-N. The full InChI is InChI=1S/C17H24F3N/c1-4-7-16-12-15(8-5-10-17(18,19)20)9-6-11-21(16)13-14(2)3/h6-7,11-12H,2,4-5,8-10,13H2,1,3H3/b16-7-.
What are the key properties of (7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine?
(7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine has a molecular weight of 299.38 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-1-(2-methylprop-2-enyl)-7-propylidene-5-(4,4,4-trifluorobutyl)-4H-azepine is sourced from PubChem (CID 170271480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).