N-methyl-N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline

C17H14F3N — CID 102165956

IUPACN-methyl-N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline
SMILESC#C[C@@H](c1ccccc1)N(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N/c1-3-16(13-7-5-4-6-8-13)21(2)15-11-9-14(10-12-15)17(18,19)20/h1,4-12,16H,2H3/t16-/m0/s1
InChIKeyKTDBSSNFZJAAEN-INIZCTEOSA-N
MW289.30 g/mol
LogP4.52
Rot. Bonds3

About N-methyl-N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline

N-methyl-N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline (PubChem CID 102165956) has the molecular formula C17H14F3N and a molecular weight of 289.30 g/mol. Its IUPAC name is N-methyl-N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-methyl-N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline
PubChem CID102165956
Molecular FormulaC17H14F3N
Molecular Weight289.30 g/mol
Exact Mass289.11
IUPAC NameN-methyl-N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline
SMILESC#C[C@@H](c1ccccc1)N(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3N/c1-3-16(13-7-5-4-6-8-13)21(2)15-11-9-14(10-12-15)17(18,19)20/h1,4-12,16H,2H3/t16-/m0/s1
InChIKeyKTDBSSNFZJAAEN-INIZCTEOSA-N
XLogP4.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 54.52
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-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-methyl-N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline (CID 102165956) is N-methyl-N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-methyl-N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-methyl-N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline is C#C[C@@H](c1ccccc1)N(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-methyl-N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline?
The InChIKey is KTDBSSNFZJAAEN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14F3N/c1-3-16(13-7-5-4-6-8-13)21(2)15-11-9-14(10-12-15)17(18,19)20/h1,4-12,16H,2H3/t16-/m0/s1.
What are the key properties of N-methyl-N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline?
N-methyl-N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline has a molecular weight of 289.30 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 102165956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).