(1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine

C12H15F3N2 — CID 146359500

IUPAC(1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine
SMILESC=NC1=CC(C(F)(F)F)=CC=C[C@@H]1N(C)CC
InChIInChI=1S/C12H15F3N2/c1-4-17(3)11-7-5-6-9(12(13,14)15)8-10(11)16-2/h5-8,11H,2,4H2,1,3H3/t11-/m0/s1
InChIKeyQPSGGSIGAQUNNN-NSHDSACASA-N
MW244.26 g/mol
LogP2.95
Rot. Bonds3

About (1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine

(1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine (PubChem CID 146359500) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is (1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name(1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine
PubChem CID146359500
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name(1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine
SMILESC=NC1=CC(C(F)(F)F)=CC=C[C@@H]1N(C)CC
InChIInChI=1S/C12H15F3N2/c1-4-17(3)11-7-5-6-9(12(13,14)15)8-10(11)16-2/h5-8,11H,2,4H2,1,3H3/t11-/m0/s1
InChIKeyQPSGGSIGAQUNNN-NSHDSACASA-N
XLogP2.95
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 52.95
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 (1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine?
The IUPAC name of (1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine (CID 146359500) is (1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine.
What is the SMILES notation for (1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine?
The canonical SMILES for (1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine is C=NC1=CC(C(F)(F)F)=CC=C[C@@H]1N(C)CC.
What is the InChIKey of (1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine?
The InChIKey is QPSGGSIGAQUNNN-NSHDSACASA-N. The full InChI is InChI=1S/C12H15F3N2/c1-4-17(3)11-7-5-6-9(12(13,14)15)8-10(11)16-2/h5-8,11H,2,4H2,1,3H3/t11-/m0/s1.
What are the key properties of (1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine?
(1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine has a molecular weight of 244.26 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-ethyl-N-methyl-2-(methylideneamino)-4-(trifluoromethyl)cyclohepta-2,4,6-trien-1-amine is sourced from PubChem (CID 146359500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).