N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine

C12H12F3N — CID 87520591

IUPACN-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine
SMILESC#CCN(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3N/c1-3-8-16(2)9-10-4-6-11(7-5-10)12(13,14)15/h1,4-7H,8-9H2,2H3
InChIKeySGWFOJYKCMWCJA-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.77
Rot. Bonds3

About N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine

N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine (PubChem CID 87520591) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine
PubChem CID87520591
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC NameN-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine
SMILESC#CCN(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3N/c1-3-8-16(2)9-10-4-6-11(7-5-10)12(13,14)15/h1,4-7H,8-9H2,2H3
InChIKeySGWFOJYKCMWCJA-UHFFFAOYSA-N
XLogP2.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine (CID 87520591) is N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine is C#CCN(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine?
The InChIKey is SGWFOJYKCMWCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N/c1-3-8-16(2)9-10-4-6-11(7-5-10)12(13,14)15/h1,4-7H,8-9H2,2H3.
What are the key properties of N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine?
N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine has a molecular weight of 227.23 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 87520591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).