1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine

C12H20F3N — CID 90809504

IUPAC1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine
SMILESCCCC1=C(C)N(C)C(C(F)(F)F)CCC1
InChIInChI=1S/C12H20F3N/c1-4-6-10-7-5-8-11(12(13,14)15)16(3)9(10)2/h11H,4-8H2,1-3H3
InChIKeyMEAPUXAZFDNFCJ-UHFFFAOYSA-N
MW235.29 g/mol
LogP4.11
Rot. Bonds2

About 1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine

1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine (PubChem CID 90809504) has the molecular formula C12H20F3N and a molecular weight of 235.29 g/mol. Its IUPAC name is 1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine.

Molecular Properties

Compound Name1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine
PubChem CID90809504
Molecular FormulaC12H20F3N
Molecular Weight235.29 g/mol
Exact Mass235.15
IUPAC Name1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine
SMILESCCCC1=C(C)N(C)C(C(F)(F)F)CCC1
InChIInChI=1S/C12H20F3N/c1-4-6-10-7-5-8-11(12(13,14)15)16(3)9(10)2/h11H,4-8H2,1-3H3
InChIKeyMEAPUXAZFDNFCJ-UHFFFAOYSA-N
XLogP4.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine?
The IUPAC name of 1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine (CID 90809504) is 1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine.
What is the SMILES notation for 1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine?
The canonical SMILES for 1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine is CCCC1=C(C)N(C)C(C(F)(F)F)CCC1.
What is the InChIKey of 1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine?
The InChIKey is MEAPUXAZFDNFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N/c1-4-6-10-7-5-8-11(12(13,14)15)16(3)9(10)2/h11H,4-8H2,1-3H3.
What are the key properties of 1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine?
1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine has a molecular weight of 235.29 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dimethyl-6-propyl-2-(trifluoromethyl)-2,3,4,5-tetrahydroazepine is sourced from PubChem (CID 90809504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).