N-but-2-ynyl-3,4,5-trifluoroaniline

C10H8F3N — CID 62809759

IUPACN-but-2-ynyl-3,4,5-trifluoroaniline
SMILESCC#CCNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H8F3N/c1-2-3-4-14-7-5-8(11)10(13)9(12)6-7/h5-6,14H,4H2,1H3
InChIKeyYLZJCEGUFWLWRF-UHFFFAOYSA-N
MW199.17 g/mol
LogP2.54
Rot. Bonds2

About N-but-2-ynyl-3,4,5-trifluoroaniline

N-but-2-ynyl-3,4,5-trifluoroaniline (PubChem CID 62809759) has the molecular formula C10H8F3N and a molecular weight of 199.17 g/mol. Its IUPAC name is N-but-2-ynyl-3,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-but-2-ynyl-3,4,5-trifluoroaniline
PubChem CID62809759
Molecular FormulaC10H8F3N
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC NameN-but-2-ynyl-3,4,5-trifluoroaniline
SMILESCC#CCNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C10H8F3N/c1-2-3-4-14-7-5-8(11)10(13)9(12)6-7/h5-6,14H,4H2,1H3
InChIKeyYLZJCEGUFWLWRF-UHFFFAOYSA-N
XLogP2.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-3,4,5-trifluoroaniline?
The IUPAC name of N-but-2-ynyl-3,4,5-trifluoroaniline (CID 62809759) is N-but-2-ynyl-3,4,5-trifluoroaniline.
What is the SMILES notation for N-but-2-ynyl-3,4,5-trifluoroaniline?
The canonical SMILES for N-but-2-ynyl-3,4,5-trifluoroaniline is CC#CCNc1cc(F)c(F)c(F)c1.
What is the InChIKey of N-but-2-ynyl-3,4,5-trifluoroaniline?
The InChIKey is YLZJCEGUFWLWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N/c1-2-3-4-14-7-5-8(11)10(13)9(12)6-7/h5-6,14H,4H2,1H3.
What are the key properties of N-but-2-ynyl-3,4,5-trifluoroaniline?
N-but-2-ynyl-3,4,5-trifluoroaniline has a molecular weight of 199.17 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-3,4,5-trifluoroaniline is sourced from PubChem (CID 62809759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).