N-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine

C15H31F2NO — CID 88973546

IUPACN-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine
SMILESCC(C)C(F)(F)CCCOC(C)(C)CNC(C)(C)C
InChIInChI=1S/C15H31F2NO/c1-12(2)15(16,17)9-8-10-19-14(6,7)11-18-13(3,4)5/h12,18H,8-11H2,1-7H3
InChIKeyRIRAOMDUZMHRHD-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.24
Rot. Bonds8

About N-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine

N-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine (PubChem CID 88973546) has the molecular formula C15H31F2NO and a molecular weight of 279.42 g/mol. Its IUPAC name is N-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine
PubChem CID88973546
Molecular FormulaC15H31F2NO
Molecular Weight279.42 g/mol
Exact Mass279.24
IUPAC NameN-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine
SMILESCC(C)C(F)(F)CCCOC(C)(C)CNC(C)(C)C
InChIInChI=1S/C15H31F2NO/c1-12(2)15(16,17)9-8-10-19-14(6,7)11-18-13(3,4)5/h12,18H,8-11H2,1-7H3
InChIKeyRIRAOMDUZMHRHD-UHFFFAOYSA-N
XLogP4.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine?
The IUPAC name of N-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine (CID 88973546) is N-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine.
What is the SMILES notation for N-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine?
The canonical SMILES for N-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine is CC(C)C(F)(F)CCCOC(C)(C)CNC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine?
The InChIKey is RIRAOMDUZMHRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31F2NO/c1-12(2)15(16,17)9-8-10-19-14(6,7)11-18-13(3,4)5/h12,18H,8-11H2,1-7H3.
What are the key properties of N-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine?
N-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine has a molecular weight of 279.42 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(4,4-difluoro-5-methylhexoxy)-2-methylpropan-1-amine is sourced from PubChem (CID 88973546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).