2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile

C9H6F4N2 — CID 61229789

IUPAC2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile
SMILESN#CCNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F4N2/c10-8-2-1-6(15-4-3-14)5-7(8)9(11,12)13/h1-2,5,15H,4H2
InChIKeyQDPTTXXGRRSNIZ-UHFFFAOYSA-N
MW218.15 g/mol
LogP2.78
Rot. Bonds2

About 2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile

2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile (PubChem CID 61229789) has the molecular formula C9H6F4N2 and a molecular weight of 218.15 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile.

Molecular Properties

Compound Name2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile
PubChem CID61229789
Molecular FormulaC9H6F4N2
Molecular Weight218.15 g/mol
Exact Mass218.05
IUPAC Name2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile
SMILESN#CCNc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C9H6F4N2/c10-8-2-1-6(15-4-3-14)5-7(8)9(11,12)13/h1-2,5,15H,4H2
InChIKeyQDPTTXXGRRSNIZ-UHFFFAOYSA-N
XLogP2.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.15
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile?
The IUPAC name of 2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile (CID 61229789) is 2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile.
What is the SMILES notation for 2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile?
The canonical SMILES for 2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile is N#CCNc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile?
The InChIKey is QDPTTXXGRRSNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4N2/c10-8-2-1-6(15-4-3-14)5-7(8)9(11,12)13/h1-2,5,15H,4H2.
What are the key properties of 2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile?
2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile has a molecular weight of 218.15 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(trifluoromethyl)anilino]acetonitrile is sourced from PubChem (CID 61229789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).