2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine

C16H29F2NO — CID 90702232

IUPAC2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine
SMILESCCC(C)C1CCC=C(OCC(C(C)C)C(F)F)CN1
InChIInChI=1S/C16H29F2NO/c1-5-12(4)15-8-6-7-13(9-19-15)20-10-14(11(2)3)16(17)18/h7,11-12,14-16,19H,5-6,8-10H2,1-4H3
InChIKeyDKAUNSBUQNKWHR-UHFFFAOYSA-N
MW289.41 g/mol
LogP4.22
Rot. Bonds7

About 2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine

2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 90702232) has the molecular formula C16H29F2NO and a molecular weight of 289.41 g/mol. Its IUPAC name is 2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine
PubChem CID90702232
Molecular FormulaC16H29F2NO
Molecular Weight289.41 g/mol
Exact Mass289.22
IUPAC Name2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine
SMILESCCC(C)C1CCC=C(OCC(C(C)C)C(F)F)CN1
InChIInChI=1S/C16H29F2NO/c1-5-12(4)15-8-6-7-13(9-19-15)20-10-14(11(2)3)16(17)18/h7,11-12,14-16,19H,5-6,8-10H2,1-4H3
InChIKeyDKAUNSBUQNKWHR-UHFFFAOYSA-N
XLogP4.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.41
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine with MolForge

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Related Compounds

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CID 91029455
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CID 91097016
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N-[(4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
CID 102649634
N-[(4,4-difluorocyclohexyl)-(3,4-dihydro-2H-pyran-6-yl)methyl]ethanamine
CID 113720622
1-(3,4-dihydro-2H-pyran-6-yl)-2,3-dimethyl-N-propylbutan-1-amine
CID 102648975
1-(3,4-dihydro-2H-pyran-6-yl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 102649112
1-(3,4-dihydro-2H-pyran-6-yl)-N,2-dipropylpentan-1-amine
CID 102649370
1-(3,4-dihydro-2H-pyran-6-yl)-2-ethyl-N-propylhexan-1-amine
CID 113720603

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine (CID 90702232) is 2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine is CCC(C)C1CCC=C(OCC(C(C)C)C(F)F)CN1.
What is the InChIKey of 2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is DKAUNSBUQNKWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F2NO/c1-5-12(4)15-8-6-7-13(9-19-15)20-10-14(11(2)3)16(17)18/h7,11-12,14-16,19H,5-6,8-10H2,1-4H3.
What are the key properties of 2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine?
2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 289.41 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-6-[2-(difluoromethyl)-3-methylbutoxy]-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 90702232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).