ethane;molecular hydrogen;2,3,5-trifluoroaniline

C8H12F3N — CID 145314884

IUPACethane;molecular hydrogen;2,3,5-trifluoroaniline
SMILESCC.Nc1cc(F)cc(F)c1F.[H][H]
InChIInChI=1S/C6H4F3N.C2H6.H2/c7-3-1-4(8)6(9)5(10)2-3;1-2;/h1-2H,10H2;1-2H3;1H
InChIKeyIQORVNNTHDGVJP-UHFFFAOYSA-N
MW179.19 g/mol
LogP2.96
Rot. Bonds

About ethane;molecular hydrogen;2,3,5-trifluoroaniline

ethane;molecular hydrogen;2,3,5-trifluoroaniline (PubChem CID 145314884) has the molecular formula C8H12F3N and a molecular weight of 179.19 g/mol. Its IUPAC name is ethane;molecular hydrogen;2,3,5-trifluoroaniline.

Molecular Properties

Compound Nameethane;molecular hydrogen;2,3,5-trifluoroaniline
PubChem CID145314884
Molecular FormulaC8H12F3N
Molecular Weight179.19 g/mol
Exact Mass179.09
IUPAC Nameethane;molecular hydrogen;2,3,5-trifluoroaniline
SMILESCC.Nc1cc(F)cc(F)c1F.[H][H]
InChIInChI=1S/C6H4F3N.C2H6.H2/c7-3-1-4(8)6(9)5(10)2-3;1-2;/h1-2H,10H2;1-2H3;1H
InChIKeyIQORVNNTHDGVJP-UHFFFAOYSA-N
XLogP2.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.19
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;2,3,5-trifluoroaniline?
The IUPAC name of ethane;molecular hydrogen;2,3,5-trifluoroaniline (CID 145314884) is ethane;molecular hydrogen;2,3,5-trifluoroaniline.
What is the SMILES notation for ethane;molecular hydrogen;2,3,5-trifluoroaniline?
The canonical SMILES for ethane;molecular hydrogen;2,3,5-trifluoroaniline is CC.Nc1cc(F)cc(F)c1F.[H][H].
What is the InChIKey of ethane;molecular hydrogen;2,3,5-trifluoroaniline?
The InChIKey is IQORVNNTHDGVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3N.C2H6.H2/c7-3-1-4(8)6(9)5(10)2-3;1-2;/h1-2H,10H2;1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;2,3,5-trifluoroaniline?
ethane;molecular hydrogen;2,3,5-trifluoroaniline has a molecular weight of 179.19 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;2,3,5-trifluoroaniline is sourced from PubChem (CID 145314884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).