1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine

C9H12F3N — CID 146581179

IUPAC1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine
SMILESCC1CC=C(C(F)(F)F)C=CN1C
InChIInChI=1S/C9H12F3N/c1-7-3-4-8(9(10,11)12)5-6-13(7)2/h4-7H,3H2,1-2H3
InChIKeyOGTMOGPRUYKSSR-UHFFFAOYSA-N
MW191.20 g/mol
LogP2.71
Rot. Bonds

About 1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine

1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine (PubChem CID 146581179) has the molecular formula C9H12F3N and a molecular weight of 191.20 g/mol. Its IUPAC name is 1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine.

Molecular Properties

Compound Name1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine
PubChem CID146581179
Molecular FormulaC9H12F3N
Molecular Weight191.20 g/mol
Exact Mass191.09
IUPAC Name1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine
SMILESCC1CC=C(C(F)(F)F)C=CN1C
InChIInChI=1S/C9H12F3N/c1-7-3-4-8(9(10,11)12)5-6-13(7)2/h4-7H,3H2,1-2H3
InChIKeyOGTMOGPRUYKSSR-UHFFFAOYSA-N
XLogP2.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine?
The IUPAC name of 1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine (CID 146581179) is 1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine.
What is the SMILES notation for 1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine?
The canonical SMILES for 1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine is CC1CC=C(C(F)(F)F)C=CN1C.
What is the InChIKey of 1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine?
The InChIKey is OGTMOGPRUYKSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N/c1-7-3-4-8(9(10,11)12)5-6-13(7)2/h4-7H,3H2,1-2H3.
What are the key properties of 1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine?
1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine has a molecular weight of 191.20 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-(trifluoromethyl)-2,3-dihydroazepine is sourced from PubChem (CID 146581179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).