N-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine

C13H15ClF3N — CID 142030990

IUPACN-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNC(c1cc(Cl)ccc1C)C(F)(F)F
InChIInChI=1S/C13H15ClF3N/c1-8(2)7-18-12(13(15,16)17)11-6-10(14)5-4-9(11)3/h4-6,12,18H,1,7H2,2-3H3
InChIKeyWLYQROJDHCFLIE-UHFFFAOYSA-N
MW277.72 g/mol
LogP4.42
Rot. Bonds4

About N-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine

N-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine (PubChem CID 142030990) has the molecular formula C13H15ClF3N and a molecular weight of 277.72 g/mol. Its IUPAC name is N-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine
PubChem CID142030990
Molecular FormulaC13H15ClF3N
Molecular Weight277.72 g/mol
Exact Mass277.08
IUPAC NameN-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNC(c1cc(Cl)ccc1C)C(F)(F)F
InChIInChI=1S/C13H15ClF3N/c1-8(2)7-18-12(13(15,16)17)11-6-10(14)5-4-9(11)3/h4-6,12,18H,1,7H2,2-3H3
InChIKeyWLYQROJDHCFLIE-UHFFFAOYSA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 54.42
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 N-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine?
The IUPAC name of N-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine (CID 142030990) is N-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for N-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine is C=C(C)CNC(c1cc(Cl)ccc1C)C(F)(F)F.
What is the InChIKey of N-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine?
The InChIKey is WLYQROJDHCFLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N/c1-8(2)7-18-12(13(15,16)17)11-6-10(14)5-4-9(11)3/h4-6,12,18H,1,7H2,2-3H3.
What are the key properties of N-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine?
N-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine has a molecular weight of 277.72 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 142030990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).