6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine

C12H18FN — CID 123848985

IUPAC6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine
SMILESCC=C(C)C1=C(F)N(C)CCC=C1C
InChIInChI=1S/C12H18FN/c1-5-9(2)11-10(3)7-6-8-14(4)12(11)13/h5,7H,6,8H2,1-4H3
InChIKeyLCXITQDTYIZGKT-UHFFFAOYSA-N
MW195.28 g/mol
LogP3.42
Rot. Bonds1

About 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine

6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine (PubChem CID 123848985) has the molecular formula C12H18FN and a molecular weight of 195.28 g/mol. Its IUPAC name is 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine.

Molecular Properties

Compound Name6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine
PubChem CID123848985
Molecular FormulaC12H18FN
Molecular Weight195.28 g/mol
Exact Mass195.14
IUPAC Name6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine
SMILESCC=C(C)C1=C(F)N(C)CCC=C1C
InChIInChI=1S/C12H18FN/c1-5-9(2)11-10(3)7-6-8-14(4)12(11)13/h5,7H,6,8H2,1-4H3
InChIKeyLCXITQDTYIZGKT-UHFFFAOYSA-N
XLogP3.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(Z)-3-fluoroprop-1-enyl]-N,N-dimethylpenta-2,4-dien-1-amine
CID 89502908
7-Fluoro-1,5,6-trimethyl-2,3-dihydroazepine
CID 123322899
1-(5-fluorocyclohexa-1,5-dien-1-yl)-N,N-dimethylmethanamine
CID 129059918
(2Z,6Z,7E)-N-ethyl-6-ethylidene-9-fluoro-N,2-dimethyl-4-methylidenenona-2,7-dien-1-amine
CID 130317615
(2Z,3E)-2-ethylidene-3-fluoro-N,N-dimethylhexa-3,5-dien-1-amine
CID 138737220
(E,3Z)-N-ethyl-3-ethylidene-4-fluoro-N-methylhex-4-en-1-amine
CID 141920206
(2E,5Z)-7-fluoro-N,N,3-trimethyl-4-methylideneocta-2,5,7-trien-1-amine
CID 143782117
N-ethyl-N-[[(1E,3Z,7Z)-3-fluoro-4-methylcycloocta-1,3,7-trien-1-yl]methyl]ethanamine
CID 143840130
5-Tert-butyl-6-fluoro-1-methyl-2,3-dihydroazepine
CID 144060458
N,N-dimethyl-2-[4-(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]ethanamine
CID 144151482
(Z,4E)-4-(fluoromethylidene)-N,N-dimethyl-2-prop-1-en-2-ylhex-2-en-1-amine
CID 146499610
(1E,3Z)-1-fluoro-N,4,6,6-tetramethyl-N-propylhepta-1,3-dien-1-amine
CID 156423100

Frequently Asked Questions

What is the IUPAC name of 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine?
The IUPAC name of 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine (CID 123848985) is 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine.
What is the SMILES notation for 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine?
The canonical SMILES for 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine is CC=C(C)C1=C(F)N(C)CCC=C1C.
What is the InChIKey of 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine?
The InChIKey is LCXITQDTYIZGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN/c1-5-9(2)11-10(3)7-6-8-14(4)12(11)13/h5,7H,6,8H2,1-4H3.
What are the key properties of 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine?
6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine has a molecular weight of 195.28 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-2-en-2-yl-7-fluoro-1,5-dimethyl-2,3-dihydroazepine is sourced from PubChem (CID 123848985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).