trans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile

C18H13F3N2 — CID 100984818

IUPACtrans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
SMILESN#C[C@]1(N=C(c2ccccc2)c2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C18H13F3N2/c19-18(20,21)15-11-17(15,12-22)23-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2/t15-,17+/m0/s1
InChIKeyTUSZTBLLRBMZQK-DOTOQJQBSA-N
MW314.31 g/mol
LogP4.37
Rot. Bonds3

About trans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile

trans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile (PubChem CID 100984818) has the molecular formula C18H13F3N2 and a molecular weight of 314.31 g/mol. Its IUPAC name is trans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
PubChem CID100984818
Molecular FormulaC18H13F3N2
Molecular Weight314.31 g/mol
Exact Mass314.10
IUPAC Nametrans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile
SMILESN#C[C@]1(N=C(c2ccccc2)c2ccccc2)C[C@@H]1C(F)(F)F
InChIInChI=1S/C18H13F3N2/c19-18(20,21)15-11-17(15,12-22)23-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2/t15-,17+/m0/s1
InChIKeyTUSZTBLLRBMZQK-DOTOQJQBSA-N
XLogP4.37
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 54.37
H-Bond Donors ≤ 50
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 trans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
The IUPAC name of trans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile (CID 100984818) is trans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for trans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
The canonical SMILES for trans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile is N#C[C@]1(N=C(c2ccccc2)c2ccccc2)C[C@@H]1C(F)(F)F.
What is the InChIKey of trans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
The InChIKey is TUSZTBLLRBMZQK-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H13F3N2/c19-18(20,21)15-11-17(15,12-22)23-16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11H2/t15-,17+/m0/s1.
What are the key properties of trans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile?
trans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile has a molecular weight of 314.31 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-(benzhydrylideneamino)-2-(trifluoromethyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 100984818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).