2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine

C19H27F5N2 — CID 123408949

IUPAC2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine
SMILESC/C(=N\C(C)(C)c1cc(C(C)(F)F)cc(C(F)(F)F)c1)C(N)CC(C)C
InChIInChI=1S/C19H27F5N2/c1-11(2)7-16(25)12(3)26-17(4,5)13-8-14(18(6,20)21)10-15(9-13)19(22,23)24/h8-11,16H,7,25H2,1-6H3/b26-12+
InChIKeyTZUOJWVELOIUOL-RPPGKUMJSA-N
MW378.43 g/mol
LogP5.89
Rot. Bonds6

About 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine

2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine (PubChem CID 123408949) has the molecular formula C19H27F5N2 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine.

Molecular Properties

Compound Name2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine
PubChem CID123408949
Molecular FormulaC19H27F5N2
Molecular Weight378.43 g/mol
Exact Mass378.21
IUPAC Name2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine
SMILESC/C(=N\C(C)(C)c1cc(C(C)(F)F)cc(C(F)(F)F)c1)C(N)CC(C)C
InChIInChI=1S/C19H27F5N2/c1-11(2)7-16(25)12(3)26-17(4,5)13-8-14(18(6,20)21)10-15(9-13)19(22,23)24/h8-11,16H,7,25H2,1-6H3/b26-12+
InChIKeyTZUOJWVELOIUOL-RPPGKUMJSA-N
XLogP5.89
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine?
The IUPAC name of 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine (CID 123408949) is 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine.
What is the SMILES notation for 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine?
The canonical SMILES for 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine is C/C(=N\C(C)(C)c1cc(C(C)(F)F)cc(C(F)(F)F)c1)C(N)CC(C)C.
What is the InChIKey of 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine?
The InChIKey is TZUOJWVELOIUOL-RPPGKUMJSA-N. The full InChI is InChI=1S/C19H27F5N2/c1-11(2)7-16(25)12(3)26-17(4,5)13-8-14(18(6,20)21)10-15(9-13)19(22,23)24/h8-11,16H,7,25H2,1-6H3/b26-12+.
What are the key properties of 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine?
2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine has a molecular weight of 378.43 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methylhexan-3-amine is sourced from PubChem (CID 123408949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).