5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine

C15H28FN — CID 139501108

IUPAC5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine
SMILESCCC(C)C1=C(C(C)C)CN(F)C(C)CC1C
InChIInChI=1S/C15H28FN/c1-7-11(4)15-12(5)8-13(6)17(16)9-14(15)10(2)3/h10-13H,7-9H2,1-6H3
InChIKeyTXWGOAZWKPXCMM-UHFFFAOYSA-N
MW241.39 g/mol
LogP4.60
Rot. Bonds3

About 5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine

5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine (PubChem CID 139501108) has the molecular formula C15H28FN and a molecular weight of 241.39 g/mol. Its IUPAC name is 5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine
PubChem CID139501108
Molecular FormulaC15H28FN
Molecular Weight241.39 g/mol
Exact Mass241.22
IUPAC Name5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine
SMILESCCC(C)C1=C(C(C)C)CN(F)C(C)CC1C
InChIInChI=1S/C15H28FN/c1-7-11(4)15-12(5)8-13(6)17(16)9-14(15)10(2)3/h10-13H,7-9H2,1-6H3
InChIKeyTXWGOAZWKPXCMM-UHFFFAOYSA-N
XLogP4.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.39
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine with MolForge

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Launch Full Analysis

Related Compounds

1-fluoro-2,3-dimethyl-4,5-di(propan-2-yl)-3,6-dihydro-2H-pyridine
CID 139318274
1-Fluoro-2,4-dimethyl-5-propan-2-yl-6-propan-2-ylideneazepane
CID 139500899
3-(4-Ethyl-3-methylheptan-2-yl)-1-fluoro-4-propyl-2,5-dihydropyrrole
CID 167199703
1,5,6-Tri(propan-2-yl)-2,3,4,7-tetrahydroazepine
CID 140960262
N-ethyl-N,6-dimethyl-5-propan-2-ylhept-5-en-3-amine
CID 155323319
1-[(7S)-5,7-dimethylcyclohepten-1-yl]-N,N-dimethylethanamine
CID 173745436
1,7-Dimethyl-5,6-di(propan-2-yl)-2,3,4,7-tetrahydroazepine
CID 161032505
3-(2,3-dimethylcyclopent-2-en-1-yl)-N-ethyl-N-methylpentan-2-amine
CID 177162258

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine (CID 139501108) is 5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine is CCC(C)C1=C(C(C)C)CN(F)C(C)CC1C.
What is the InChIKey of 5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine?
The InChIKey is TXWGOAZWKPXCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28FN/c1-7-11(4)15-12(5)8-13(6)17(16)9-14(15)10(2)3/h10-13H,7-9H2,1-6H3.
What are the key properties of 5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine?
5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine has a molecular weight of 241.39 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1-fluoro-2,4-dimethyl-6-propan-2-yl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 139501108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).