1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine

C11H13F6N — CID 90084209

IUPAC1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine
SMILESCCN1CCC(C)=C(C(F)(F)F)C=C1C(F)(F)F
InChIInChI=1S/C11H13F6N/c1-3-18-5-4-7(2)8(10(12,13)14)6-9(18)11(15,16)17/h6H,3-5H2,1-2H3
InChIKeyFVTJDTCVOALVAM-UHFFFAOYSA-N
MW273.22 g/mol
LogP4.04
Rot. Bonds1

About 1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine

1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine (PubChem CID 90084209) has the molecular formula C11H13F6N and a molecular weight of 273.22 g/mol. Its IUPAC name is 1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine.

Molecular Properties

Compound Name1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine
PubChem CID90084209
Molecular FormulaC11H13F6N
Molecular Weight273.22 g/mol
Exact Mass273.10
IUPAC Name1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine
SMILESCCN1CCC(C)=C(C(F)(F)F)C=C1C(F)(F)F
InChIInChI=1S/C11H13F6N/c1-3-18-5-4-7(2)8(10(12,13)14)6-9(18)11(15,16)17/h6H,3-5H2,1-2H3
InChIKeyFVTJDTCVOALVAM-UHFFFAOYSA-N
XLogP4.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene
CID 90084212
2-Ethyl-1,1,5-trimethyl-3-(trifluoromethyl)pyrrol-1-ium
CID 123139499
N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine
CID 123191642
1,6-dimethyl-4-(trifluoromethyl)-2H-pyridine
CID 123633847
3-(2-Fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine
CID 137467856
1,6-dimethyl-4-[(E)-prop-1-enyl]-3-(trifluoromethyl)-2H-pyridine
CID 138509575
N-ethyl-N-methyl-6-(trifluoromethyl)cyclohexa-1,5-dien-1-amine
CID 142451897
N,N-dimethyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-amine
CID 144521578
(3Z)-N-(2,2-difluorobutyl)-N,5-dimethylhexa-1,3,5-trien-2-amine;ethane
CID 144717287
3-ethyl-4-fluoro-1,6-dimethyl-2H-pyridine
CID 146669125
1-(2,2-Difluoroethyl)-5,7-dimethyl-2,3-dihydroazepine
CID 153556775
1-(difluoromethyl)-4,6-dimethyl-2H-pyridine
CID 153556906

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine?
The IUPAC name of 1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine (CID 90084209) is 1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine.
What is the SMILES notation for 1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine?
The canonical SMILES for 1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine is CCN1CCC(C)=C(C(F)(F)F)C=C1C(F)(F)F.
What is the InChIKey of 1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine?
The InChIKey is FVTJDTCVOALVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6N/c1-3-18-5-4-7(2)8(10(12,13)14)6-9(18)11(15,16)17/h6H,3-5H2,1-2H3.
What are the key properties of 1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine?
1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine has a molecular weight of 273.22 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine is sourced from PubChem (CID 90084209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).