1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine

C21H21F6N — CID 140515637

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine
SMILESCCCC/C(=N\C(C)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6N/c1-3-4-10-19(28-14(2)15-8-6-5-7-9-15)16-11-17(20(22,23)24)13-18(12-16)21(25,26)27/h5-9,11-14H,3-4,10H2,1-2H3/b28-19+
InChIKeyYXOPGLOUOWCPFI-TURZUDJPSA-N
MW401.39 g/mol
LogP7.46
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine

1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine (PubChem CID 140515637) has the molecular formula C21H21F6N and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine
PubChem CID140515637
Molecular FormulaC21H21F6N
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine
SMILESCCCC/C(=N\C(C)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H21F6N/c1-3-4-10-19(28-14(2)15-8-6-5-7-9-15)16-11-17(20(22,23)24)13-18(12-16)21(25,26)27/h5-9,11-14H,3-4,10H2,1-2H3/b28-19+
InChIKeyYXOPGLOUOWCPFI-TURZUDJPSA-N
XLogP7.46
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 11779029
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
2,2,2-trifluoro-1-phenyl-N-[(1R)-1-phenylethyl]ethanimine
CID 11323391
4-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-5,5-diphenylpentanoic acid
CID 21310523
pentane;1-(2-phenylheptan-3-yloxymethyl)-3,5-bis(trifluoromethyl)benzene
CID 143529326
2,2,2-trifluoro-N-[(1R)-1-phenylethyl]ethanimidoyl chloride
CID 10966483
N-[1-[3-(trifluoromethyl)phenyl]ethyl]pentanamide
CID 78778424
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine
CID 89273186
1-ethyl-3,5-bis(trifluoromethyl)benzene;(1R)-N-ethyl-1-phenylethanamine
CID 142869598
(2S,3S)-3-methyl-2-phenyloctan-4-one
CID 100930567
N-benzyl-1-phenylpentan-1-imine
CID 20688068
N-methyl-1-[4-(trifluoromethyl)phenyl]heptan-1-imine
CID 155275361

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine (CID 140515637) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine is CCCC/C(=N\C(C)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine?
The InChIKey is YXOPGLOUOWCPFI-TURZUDJPSA-N. The full InChI is InChI=1S/C21H21F6N/c1-3-4-10-19(28-14(2)15-8-6-5-7-9-15)16-11-17(20(22,23)24)13-18(12-16)21(25,26)27/h5-9,11-14H,3-4,10H2,1-2H3/b28-19+.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine?
1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine has a molecular weight of 401.39 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-(1-phenylethyl)pentan-1-imine is sourced from PubChem (CID 140515637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).