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

C16H12F3N — CID 24879884

IUPACN-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline
SMILESC#C[C@H](Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C16H12F3N/c1-2-15(12-6-4-3-5-7-12)20-14-10-8-13(9-11-14)16(17,18)19/h1,3-11,15,20H/t15-/m0/s1
InChIKeyKVOVVHSHXIRTBK-HNNXBMFYSA-N
MW275.27 g/mol
LogP4.49
Rot. Bonds3

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

N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline (PubChem CID 24879884) has the molecular formula C16H12F3N and a molecular weight of 275.27 g/mol. Its IUPAC name is N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline
PubChem CID24879884
Molecular FormulaC16H12F3N
Molecular Weight275.27 g/mol
Exact Mass275.09
IUPAC NameN-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline
SMILESC#C[C@H](Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C16H12F3N/c1-2-15(12-6-4-3-5-7-12)20-14-10-8-13(9-11-14)16(17,18)19/h1,3-11,15,20H/t15-/m0/s1
InChIKeyKVOVVHSHXIRTBK-HNNXBMFYSA-N
XLogP4.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline (CID 24879884) is N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline is C#C[C@H](Nc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline?
The InChIKey is KVOVVHSHXIRTBK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12F3N/c1-2-15(12-6-4-3-5-7-12)20-14-10-8-13(9-11-14)16(17,18)19/h1,3-11,15,20H/t15-/m0/s1.
What are the key properties of N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline?
N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline has a molecular weight of 275.27 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylprop-2-ynyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 24879884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).