(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine

C12H11F6N — CID 118492067

IUPAC(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine
SMILESC=C[C@H](NC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F6N/c1-3-10(19-2)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18/h3-6,10,19H,1H2,2H3/t10-/m0/s1
InChIKeyDEVNGRJKOTVTPH-JTQLQIEISA-N
MW283.22 g/mol
LogP4.17
Rot. Bonds3

About (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine

(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine (PubChem CID 118492067) has the molecular formula C12H11F6N and a molecular weight of 283.22 g/mol. Its IUPAC name is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine
PubChem CID118492067
Molecular FormulaC12H11F6N
Molecular Weight283.22 g/mol
Exact Mass283.08
IUPAC Name(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine
SMILESC=C[C@H](NC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F6N/c1-3-10(19-2)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18/h3-6,10,19H,1H2,2H3/t10-/m0/s1
InChIKeyDEVNGRJKOTVTPH-JTQLQIEISA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine?
The IUPAC name of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine (CID 118492067) is (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine.
What is the SMILES notation for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine?
The canonical SMILES for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine is C=C[C@H](NC)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine?
The InChIKey is DEVNGRJKOTVTPH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11F6N/c1-3-10(19-2)7-4-8(11(13,14)15)6-9(5-7)12(16,17)18/h3-6,10,19H,1H2,2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine?
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine has a molecular weight of 283.22 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylprop-2-en-1-amine is sourced from PubChem (CID 118492067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).