3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine

C11H13F4N — CID 137467856

IUPAC3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine
SMILESCC1=C(CCF)C=C(C(F)(F)F)C=CN1C
InChIInChI=1S/C11H13F4N/c1-8-9(3-5-12)7-10(11(13,14)15)4-6-16(8)2/h4,6-7H,3,5H2,1-2H3
InChIKeyWIZKUONTSXDECN-UHFFFAOYSA-N
MW235.22 g/mol
LogP3.57
Rot. Bonds2

About 3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine

3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine (PubChem CID 137467856) has the molecular formula C11H13F4N and a molecular weight of 235.22 g/mol. Its IUPAC name is 3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine.

Molecular Properties

Compound Name3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine
PubChem CID137467856
Molecular FormulaC11H13F4N
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine
SMILESCC1=C(CCF)C=C(C(F)(F)F)C=CN1C
InChIInChI=1S/C11H13F4N/c1-8-9(3-5-12)7-10(11(13,14)15)4-6-16(8)2/h4,6-7H,3,5H2,1-2H3
InChIKeyWIZKUONTSXDECN-UHFFFAOYSA-N
XLogP3.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Ethyl-4-methyl-5,7-bis(trifluoromethyl)-2,3-dihydroazepine
CID 90084209
1-Ethyl-2,4-bis(trifluoromethyl)-1-azacyclohepta-2,4,5-triene
CID 90084212
1-(Difluoromethyl)-2-methylidene-5-propan-2-ylpyridine
CID 117878111
5-Tert-butyl-1-(difluoromethyl)-2-methylidenepyridine
CID 117878183
1-Fluoro-2-methyl-5-prop-1-en-2-ylazepine
CID 123157133
N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine
CID 123191642
1-Ethyl-2-methylidene-5-(trifluoromethyl)pyridine
CID 123548735
7,9-difluoro-1-methyl-2H-quinolizine
CID 123865940
6-Ethyl-10-methyl-3-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepine
CID 123877213
1,2-Dimethyl-6-(trifluoromethyl)-2,3-dihydroazepine
CID 126546353
(2Z)-N,N-dimethyl-4-(trifluoromethyl)penta-2,4-dien-2-amine
CID 129041662
(3Z,5Z)-N-ethenyl-3-fluoro-N,5-dimethyl-8-methylidenedeca-3,5,9-trien-4-amine
CID 138564061

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine?
The IUPAC name of 3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine (CID 137467856) is 3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine.
What is the SMILES notation for 3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine?
The canonical SMILES for 3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine is CC1=C(CCF)C=C(C(F)(F)F)C=CN1C.
What is the InChIKey of 3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine?
The InChIKey is WIZKUONTSXDECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4N/c1-8-9(3-5-12)7-10(11(13,14)15)4-6-16(8)2/h4,6-7H,3,5H2,1-2H3.
What are the key properties of 3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine?
3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine has a molecular weight of 235.22 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroethyl)-1,2-dimethyl-5-(trifluoromethyl)azepine is sourced from PubChem (CID 137467856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).