7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine

C12H20FN — CID 123951611

IUPAC7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine
SMILESCCC1=NCC(C)CC(F)=C1C(C)C
InChIInChI=1S/C12H20FN/c1-5-11-12(8(2)3)10(13)6-9(4)7-14-11/h8-9H,5-7H2,1-4H3
InChIKeyBVIYLJPKDXGNBI-UHFFFAOYSA-N
MW197.30 g/mol
LogP3.76
Rot. Bonds2

About 7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine

7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine (PubChem CID 123951611) has the molecular formula C12H20FN and a molecular weight of 197.30 g/mol. Its IUPAC name is 7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine
PubChem CID123951611
Molecular FormulaC12H20FN
Molecular Weight197.30 g/mol
Exact Mass197.16
IUPAC Name7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine
SMILESCCC1=NCC(C)CC(F)=C1C(C)C
InChIInChI=1S/C12H20FN/c1-5-11-12(8(2)3)10(13)6-9(4)7-14-11/h8-9H,5-7H2,1-4H3
InChIKeyBVIYLJPKDXGNBI-UHFFFAOYSA-N
XLogP3.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-N-ethyl-5-fluoro-4-methylhex-4-en-3-imine
CID 89104249
(E)-N,4-diethyl-5-fluorohex-4-en-3-imine
CID 89330768
4-Fluoro-5,6-dimethyl-2-propyl-2,3-dihydropyridine
CID 90846019
6-Ethyl-4-fluoro-5-methyl-2-propyl-2,3-dihydropyridine
CID 91588124
5-(difluoromethyl)-N,2,6-trimethylhept-5-en-3-imine
CID 174320374
(E)-5-fluoro-N-methyl-4-propan-2-ylhex-4-en-3-imine
CID 144510980
6-(1,1-Difluoroethyl)-4-fluoro-2-methyl-5-propan-2-yl-2,3-dihydropyridine
CID 162583642
2,5-dimethyl-N,4-di(propan-2-yl)hex-4-en-3-imine
CID 20647017
4,5,6-Tri(propan-2-yl)-2,3-dihydropyridine
CID 58365477
3-ethyl-2,4-dimethyl-5-propan-2-yl-2H-pyrrole
CID 91186555
3,7-diethyl-2,4,6-trimethyl-5,6-dihydro-2H-azepine
CID 91565546
5-ethyl-3-methyl-4-propan-2-yl-2H-pyrrole
CID 118344870

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine?
The IUPAC name of 7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine (CID 123951611) is 7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine.
What is the SMILES notation for 7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine?
The canonical SMILES for 7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine is CCC1=NCC(C)CC(F)=C1C(C)C.
What is the InChIKey of 7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine?
The InChIKey is BVIYLJPKDXGNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FN/c1-5-11-12(8(2)3)10(13)6-9(4)7-14-11/h8-9H,5-7H2,1-4H3.
What are the key properties of 7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine?
7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine has a molecular weight of 197.30 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-fluoro-3-methyl-6-propan-2-yl-3,4-dihydro-2H-azepine is sourced from PubChem (CID 123951611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).