6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine

C15H25F3N2 — CID 147795061

IUPAC6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine
SMILESCCC(C/C=C(\C)C(F)(F)F)C1CNC(C)=C(C)CN1
InChIInChI=1S/C15H25F3N2/c1-5-13(7-6-11(3)15(16,17)18)14-9-19-12(4)10(2)8-20-14/h6,13-14,19-20H,5,7-9H2,1-4H3/b11-6+
InChIKeyHKJYGWGFDZMZIX-IZZDOVSWSA-N
MW290.37 g/mol
LogP3.77
Rot. Bonds4

About 6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine

6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine (PubChem CID 147795061) has the molecular formula C15H25F3N2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine.

Molecular Properties

Compound Name6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine
PubChem CID147795061
Molecular FormulaC15H25F3N2
Molecular Weight290.37 g/mol
Exact Mass290.20
IUPAC Name6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine
SMILESCCC(C/C=C(\C)C(F)(F)F)C1CNC(C)=C(C)CN1
InChIInChI=1S/C15H25F3N2/c1-5-13(7-6-11(3)15(16,17)18)14-9-19-12(4)10(2)8-20-14/h6,13-14,19-20H,5,7-9H2,1-4H3/b11-6+
InChIKeyHKJYGWGFDZMZIX-IZZDOVSWSA-N
XLogP3.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N'-[4-(difluoromethyl)-6-ethylcyclohepta-2,4-dien-1-yl]-N-methylethane-1,2-diamine
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4-but-1-en-2-yl-N-[(Z)-1,1,1-trifluoropent-2-en-2-yl]piperidin-3-amine
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1-[(3-methylpyrrolidin-2-yl)methyl]-4-(trifluoromethyl)-3,6-dihydro-2H-pyridine
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3-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-amine
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4-methyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-2-amine
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N-(2-methylpropyl)-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]pentan-1-amine
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2,3-Dimethyl-6-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-1,2-dihydropyridine
CID 162608252
1-N,2-N,5-trimethyl-1-N-[2-(methylamino)ethyl]cyclopent-2-ene-1,2-diamine
CID 163933433
1-(4-Methyl-3-prop-2-enyl-1,2,3,6-tetrahydropyridin-6-yl)ethenamine
CID 167149758
(3R)-3-methyl-N-[(Z)-pent-3-en-2-yl]-4-prop-2-enyl-1,2,3,6-tetrahydropyridin-5-amine
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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine?
The IUPAC name of 6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine (CID 147795061) is 6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine.
What is the SMILES notation for 6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine?
The canonical SMILES for 6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine is CCC(C/C=C(\C)C(F)(F)F)C1CNC(C)=C(C)CN1.
What is the InChIKey of 6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine?
The InChIKey is HKJYGWGFDZMZIX-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H25F3N2/c1-5-13(7-6-11(3)15(16,17)18)14-9-19-12(4)10(2)8-20-14/h6,13-14,19-20H,5,7-9H2,1-4H3/b11-6+.
What are the key properties of 6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine?
6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine has a molecular weight of 290.37 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3-[(E)-7,7,7-trifluoro-6-methylhept-5-en-3-yl]-2,3,4,5-tetrahydro-1H-1,4-diazepine is sourced from PubChem (CID 147795061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).