N-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine

C23H19F6N — CID 101437889

IUPACN-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine
SMILESC=C(/C(C#Cc1ccc(C(F)(F)F)cc1)=N/C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19F6N/c1-15(17-8-12-19(13-9-17)23(27,28)29)20(30-21(2,3)4)14-7-16-5-10-18(11-6-16)22(24,25)26/h5-6,8-13H,1H2,2-4H3/b30-20+
InChIKeyXCSZDTUWEXJPJT-TWKHWXDSSA-N
MW423.40 g/mol
LogP7.03
Rot. Bonds2

About N-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine

N-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine (PubChem CID 101437889) has the molecular formula C23H19F6N and a molecular weight of 423.40 g/mol. Its IUPAC name is N-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine.

Molecular Properties

Compound NameN-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine
PubChem CID101437889
Molecular FormulaC23H19F6N
Molecular Weight423.40 g/mol
Exact Mass423.14
IUPAC NameN-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine
SMILESC=C(/C(C#Cc1ccc(C(F)(F)F)cc1)=N/C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H19F6N/c1-15(17-8-12-19(13-9-17)23(27,28)29)20(30-21(2,3)4)14-7-16-5-10-18(11-6-16)22(24,25)26/h5-6,8-13H,1H2,2-4H3/b30-20+
InChIKeyXCSZDTUWEXJPJT-TWKHWXDSSA-N
XLogP7.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.40
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
N-amino-N'-tert-butyl-4-(trifluoromethyl)benzenecarboximidamide
CID 61361101
3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione
CID 175129271
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
1-pent-1-ynyl-4-(trifluoromethyl)benzene
CID 68880068
1-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethenyl]benzene
CID 101368482
(NZ)-N-[1-(2-methylpyrazol-3-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]hydroxylamine
CID 136645088
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene
CID 143067746
2-methyl-4-phenyl-2-(2,2,2-trifluoroethyl)-1-[4-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 166441475
2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine
CID 62378703
4-[3-methyl-2-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]benzoic acid
CID 134080745

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine?
The IUPAC name of N-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine (CID 101437889) is N-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine.
What is the SMILES notation for N-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine?
The canonical SMILES for N-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine is C=C(/C(C#Cc1ccc(C(F)(F)F)cc1)=N/C(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine?
The InChIKey is XCSZDTUWEXJPJT-TWKHWXDSSA-N. The full InChI is InChI=1S/C23H19F6N/c1-15(17-8-12-19(13-9-17)23(27,28)29)20(30-21(2,3)4)14-7-16-5-10-18(11-6-16)22(24,25)26/h5-6,8-13H,1H2,2-4H3/b30-20+.
What are the key properties of N-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine?
N-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine has a molecular weight of 423.40 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,5-bis[4-(trifluoromethyl)phenyl]pent-1-en-4-yn-3-imine is sourced from PubChem (CID 101437889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).