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

C22H33F5N2 — CID 123189535

IUPAC2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methyl-N-propan-2-ylhexan-3-amine
SMILESC/C(=N\C(C)(C)c1cc(C(C)(F)F)cc(C(F)(F)F)c1)C(CC(C)C)NC(C)C
InChIInChI=1S/C22H33F5N2/c1-13(2)9-19(28-14(3)4)15(5)29-20(6,7)16-10-17(21(8,23)24)12-18(11-16)22(25,26)27/h10-14,19,28H,9H2,1-8H3/b29-15+
InChIKeyFNMYJVQCEJXBIR-WKULSOCRSA-N
MW420.51 g/mol
LogP6.93
Rot. Bonds8

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

2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methyl-N-propan-2-ylhexan-3-amine (PubChem CID 123189535) has the molecular formula C22H33F5N2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methyl-N-propan-2-ylhexan-3-amine.

Molecular Properties

Compound Name2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methyl-N-propan-2-ylhexan-3-amine
PubChem CID123189535
Molecular FormulaC22H33F5N2
Molecular Weight420.51 g/mol
Exact Mass420.26
IUPAC Name2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methyl-N-propan-2-ylhexan-3-amine
SMILESC/C(=N\C(C)(C)c1cc(C(C)(F)F)cc(C(F)(F)F)c1)C(CC(C)C)NC(C)C
InChIInChI=1S/C22H33F5N2/c1-13(2)9-19(28-14(3)4)15(5)29-20(6,7)16-10-17(21(8,23)24)12-18(11-16)22(25,26)27/h10-14,19,28H,9H2,1-8H3/b29-15+
InChIKeyFNMYJVQCEJXBIR-WKULSOCRSA-N
XLogP6.93
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]ethyl-[(1R)-1-[[[(1R,2R)-2-methyl-1-(methylaminomethyl)butyl]amino]methyl]butyl]amine
CID 24792588
2-[3,5-Bis(trifluoromethyl)phenyl]-1,4,7,10-tetrazacyclododecane
CID 44453719
2-N-[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethylamino]pentyl]-1-N,3-dimethylpentane-1,2-diamine
CID 73759250
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-N-(2-phenylpropan-2-yl)decan-1-amine
CID 19967895
N-tert-butyl-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 20353139
N-tert-butyl-2-[(4-fluorophenyl)methylimino]cyclobutan-1-amine
CID 57004417
N-tert-butyl-2-[(3-fluorophenyl)methylimino]cyclobutan-1-amine
CID 57324956
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine
CID 57360641
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine
CID 57360645
(1S)-N-ethyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanamine
CID 58900711
N-ethyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanamine
CID 58900722
1-[3,5-bis(trifluoromethyl)phenyl]-N-ethylethanamine
CID 61689796

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methyl-N-propan-2-ylhexan-3-amine?
The IUPAC name of 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methyl-N-propan-2-ylhexan-3-amine (CID 123189535) is 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methyl-N-propan-2-ylhexan-3-amine.
What is the SMILES notation for 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methyl-N-propan-2-ylhexan-3-amine?
The canonical SMILES for 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methyl-N-propan-2-ylhexan-3-amine is C/C(=N\C(C)(C)c1cc(C(C)(F)F)cc(C(F)(F)F)c1)C(CC(C)C)NC(C)C.
What is the InChIKey of 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methyl-N-propan-2-ylhexan-3-amine?
The InChIKey is FNMYJVQCEJXBIR-WKULSOCRSA-N. The full InChI is InChI=1S/C22H33F5N2/c1-13(2)9-19(28-14(3)4)15(5)29-20(6,7)16-10-17(21(8,23)24)12-18(11-16)22(25,26)27/h10-14,19,28H,9H2,1-8H3/b29-15+.
What are the key properties of 2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methyl-N-propan-2-ylhexan-3-amine?
2-[2-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-ylimino]-5-methyl-N-propan-2-ylhexan-3-amine has a molecular weight of 420.51 g/mol, XLogP of 6.93, 8 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-methyl-N-propan-2-ylhexan-3-amine is sourced from PubChem (CID 123189535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).