4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine

C9H8F4N2 — CID 134442051

IUPAC4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine
SMILESC=C(Nc1cc(N)ccc1F)C(F)(F)F
InChIInChI=1S/C9H8F4N2/c1-5(9(11,12)13)15-8-4-6(14)2-3-7(8)10/h2-4,15H,1,14H2
InChIKeyRYLINUGPWVHJRQ-UHFFFAOYSA-N
MW220.17 g/mol
LogP2.90
Rot. Bonds2

About 4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine

4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine (PubChem CID 134442051) has the molecular formula C9H8F4N2 and a molecular weight of 220.17 g/mol. Its IUPAC name is 4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine
PubChem CID134442051
Molecular FormulaC9H8F4N2
Molecular Weight220.17 g/mol
Exact Mass220.06
IUPAC Name4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine
SMILESC=C(Nc1cc(N)ccc1F)C(F)(F)F
InChIInChI=1S/C9H8F4N2/c1-5(9(11,12)13)15-8-4-6(14)2-3-7(8)10/h2-4,15H,1,14H2
InChIKeyRYLINUGPWVHJRQ-UHFFFAOYSA-N
XLogP2.90
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine?
The IUPAC name of 4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine (CID 134442051) is 4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine?
The canonical SMILES for 4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine is C=C(Nc1cc(N)ccc1F)C(F)(F)F.
What is the InChIKey of 4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine?
The InChIKey is RYLINUGPWVHJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2/c1-5(9(11,12)13)15-8-4-6(14)2-3-7(8)10/h2-4,15H,1,14H2.
What are the key properties of 4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine?
4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine has a molecular weight of 220.17 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-N-(3,3,3-trifluoroprop-1-en-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 134442051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).