4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine

C14H12F4N2O — CID 63591998

IUPAC4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine
SMILESCCOc1cc(Nc2cc(F)cc(F)c2F)c(N)cc1F
InChIInChI=1S/C14H12F4N2O/c1-2-21-13-6-11(10(19)5-8(13)16)20-12-4-7(15)3-9(17)14(12)18/h3-6,20H,2,19H2,1H3
InChIKeyNKBVTAWTTABXGD-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.97
Rot. Bonds4

About 4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine

4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine (PubChem CID 63591998) has the molecular formula C14H12F4N2O and a molecular weight of 300.26 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine
PubChem CID63591998
Molecular FormulaC14H12F4N2O
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine
SMILESCCOc1cc(Nc2cc(F)cc(F)c2F)c(N)cc1F
InChIInChI=1S/C14H12F4N2O/c1-2-21-13-6-11(10(19)5-8(13)16)20-12-4-7(15)3-9(17)14(12)18/h3-6,20H,2,19H2,1H3
InChIKeyNKBVTAWTTABXGD-UHFFFAOYSA-N
XLogP3.97
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine?
The IUPAC name of 4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine (CID 63591998) is 4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine?
The canonical SMILES for 4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine is CCOc1cc(Nc2cc(F)cc(F)c2F)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine?
The InChIKey is NKBVTAWTTABXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N2O/c1-2-21-13-6-11(10(19)5-8(13)16)20-12-4-7(15)3-9(17)14(12)18/h3-6,20H,2,19H2,1H3.
What are the key properties of 4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine?
4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine has a molecular weight of 300.26 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-N-(2,3,5-trifluorophenyl)benzene-1,2-diamine is sourced from PubChem (CID 63591998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).