5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine

C15H22FN — CID 167180798

IUPAC5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine
SMILESCC(C)=C(C)C1=C(C(C)C)C=C(F)C=CN1C
InChIInChI=1S/C15H22FN/c1-10(2)12(5)15-14(11(3)4)9-13(16)7-8-17(15)6/h7-9,11H,1-6H3
InChIKeyUKEZVJOWEHKUKQ-UHFFFAOYSA-N
MW235.35 g/mol
LogP4.57
Rot. Bonds2

About 5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine

5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine (PubChem CID 167180798) has the molecular formula C15H22FN and a molecular weight of 235.35 g/mol. Its IUPAC name is 5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine.

Molecular Properties

Compound Name5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine
PubChem CID167180798
Molecular FormulaC15H22FN
Molecular Weight235.35 g/mol
Exact Mass235.17
IUPAC Name5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine
SMILESCC(C)=C(C)C1=C(C(C)C)C=C(F)C=CN1C
InChIInChI=1S/C15H22FN/c1-10(2)12(5)15-14(11(3)4)9-13(16)7-8-17(15)6/h7-9,11H,1-6H3
InChIKeyUKEZVJOWEHKUKQ-UHFFFAOYSA-N
XLogP4.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,8,10a-trimethyl-10H-pyrido[1,2-a]azepine
CID 21597247
(3E)-7,7,7-trifluoro-N,N,6-trimethylhepta-1,3-dien-3-amine
CID 88578859
(3Z,5E,8Z)-5-fluoro-1,8-dimethyl-2-methylidene-1-azacycloundeca-3,5,8-triene
CID 89299112
1-(Difluoromethyl)-2-methylidene-5-propan-2-ylpyridine
CID 117878111
N-ethenyl-7-methyl-N-(2,2,2-trifluoroethyl)cyclohepta-1,3,6-trien-1-amine
CID 123191642
6-(4-fluoropent-2-enylidene)-N,N-dimethylcyclohexa-1,3-dien-1-amine
CID 123629047
4-fluoro-N-methyl-N-(3-methylidenepenta-1,4-dienyl)cyclohexa-1,3-dien-1-amine
CID 123679769
6-Ethyl-10-methyl-3-(trifluoromethyl)-8,9-dihydropyrido[1,2-a]azepine
CID 123877213
(3Z,5E)-3-fluoro-N,N,6,7-tetramethylocta-1,3,5-trien-4-amine
CID 134375788
5-Tert-butyl-1-(1-fluoroethyl)-2-methylidenepyridine
CID 134559782
4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene
CID 138563973
(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 5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine?
The IUPAC name of 5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine (CID 167180798) is 5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine.
What is the SMILES notation for 5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine?
The canonical SMILES for 5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine is CC(C)=C(C)C1=C(C(C)C)C=C(F)C=CN1C.
What is the InChIKey of 5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine?
The InChIKey is UKEZVJOWEHKUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN/c1-10(2)12(5)15-14(11(3)4)9-13(16)7-8-17(15)6/h7-9,11H,1-6H3.
What are the key properties of 5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine?
5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine has a molecular weight of 235.35 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methyl-2-(3-methylbut-2-en-2-yl)-3-propan-2-ylazepine is sourced from PubChem (CID 167180798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).