5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine

C8H8F4N2 — CID 60875945

IUPAC5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
SMILESNc1cc(F)cc(NCC(F)(F)F)c1
InChIInChI=1S/C8H8F4N2/c9-5-1-6(13)3-7(2-5)14-4-8(10,11)12/h1-3,14H,4,13H2
InChIKeyYNSUTJWETGXLIS-UHFFFAOYSA-N
MW208.16 g/mol
LogP2.38
Rot. Bonds2

About 5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine

5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine (PubChem CID 60875945) has the molecular formula C8H8F4N2 and a molecular weight of 208.16 g/mol. Its IUPAC name is 5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
PubChem CID60875945
Molecular FormulaC8H8F4N2
Molecular Weight208.16 g/mol
Exact Mass208.06
IUPAC Name5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
SMILESNc1cc(F)cc(NCC(F)(F)F)c1
InChIInChI=1S/C8H8F4N2/c9-5-1-6(13)3-7(2-5)14-4-8(10,11)12/h1-3,14H,4,13H2
InChIKeyYNSUTJWETGXLIS-UHFFFAOYSA-N
XLogP2.38
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 52.38
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 5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The IUPAC name of 5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine (CID 60875945) is 5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine.
What is the SMILES notation for 5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The canonical SMILES for 5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine is Nc1cc(F)cc(NCC(F)(F)F)c1.
What is the InChIKey of 5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
The InChIKey is YNSUTJWETGXLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F4N2/c9-5-1-6(13)3-7(2-5)14-4-8(10,11)12/h1-3,14H,4,13H2.
What are the key properties of 5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine?
5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine has a molecular weight of 208.16 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine is sourced from PubChem (CID 60875945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).