ethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane

C17H37F3N2 — CID 168883189

IUPACethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane
SMILESCC.CC1CC(C(F)(F)F)CCCN1.CCCCC(C)NC
InChIInChI=1S/C8H14F3N.C7H17N.C2H6/c1-6-5-7(8(9,10)11)3-2-4-12-6;1-4-5-6-7(2)8-3;1-2/h6-7,12H,2-5H2,1H3;7-8H,4-6H2,1-3H3;1-2H3
InChIKeyVCIQVQJXNPLBME-UHFFFAOYSA-N
MW326.49 g/mol
LogP5.14
Rot. Bonds4

About ethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane

ethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane (PubChem CID 168883189) has the molecular formula C17H37F3N2 and a molecular weight of 326.49 g/mol. Its IUPAC name is ethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane.

Molecular Properties

Compound Nameethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane
PubChem CID168883189
Molecular FormulaC17H37F3N2
Molecular Weight326.49 g/mol
Exact Mass326.29
IUPAC Nameethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane
SMILESCC.CC1CC(C(F)(F)F)CCCN1.CCCCC(C)NC
InChIInChI=1S/C8H14F3N.C7H17N.C2H6/c1-6-5-7(8(9,10)11)3-2-4-12-6;1-4-5-6-7(2)8-3;1-2/h6-7,12H,2-5H2,1H3;7-8H,4-6H2,1-3H3;1-2H3
InChIKeyVCIQVQJXNPLBME-UHFFFAOYSA-N
XLogP5.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.49
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane?
The IUPAC name of ethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane (CID 168883189) is ethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane.
What is the SMILES notation for ethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane?
The canonical SMILES for ethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane is CC.CC1CC(C(F)(F)F)CCCN1.CCCCC(C)NC.
What is the InChIKey of ethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane?
The InChIKey is VCIQVQJXNPLBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N.C7H17N.C2H6/c1-6-5-7(8(9,10)11)3-2-4-12-6;1-4-5-6-7(2)8-3;1-2/h6-7,12H,2-5H2,1H3;7-8H,4-6H2,1-3H3;1-2H3.
What are the key properties of ethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane?
ethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane has a molecular weight of 326.49 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methylhexan-2-amine;2-methyl-4-(trifluoromethyl)azepane is sourced from PubChem (CID 168883189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).