N-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline

C10H8F3NO2S — CID 10730235

IUPACN-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline
SMILESC#CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO2S/c1-2-7-14-8-3-5-9(6-4-8)17(15,16)10(11,12)13/h1,3-6,14H,7H2
InChIKeyLHGCWPAOLRZOQI-UHFFFAOYSA-N
MW263.24 g/mol
LogP2.03
Rot. Bonds3

About N-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline

N-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline (PubChem CID 10730235) has the molecular formula C10H8F3NO2S and a molecular weight of 263.24 g/mol. Its IUPAC name is N-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline
PubChem CID10730235
Molecular FormulaC10H8F3NO2S
Molecular Weight263.24 g/mol
Exact Mass263.02
IUPAC NameN-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline
SMILESC#CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO2S/c1-2-7-14-8-3-5-9(6-4-8)17(15,16)10(11,12)13/h1,3-6,14H,7H2
InChIKeyLHGCWPAOLRZOQI-UHFFFAOYSA-N
XLogP2.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline (CID 10730235) is N-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline is C#CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is LHGCWPAOLRZOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO2S/c1-2-7-14-8-3-5-9(6-4-8)17(15,16)10(11,12)13/h1,3-6,14H,7H2.
What are the key properties of N-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline?
N-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 263.24 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 10730235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).