2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine

C13H9F5N2O — CID 18461398

IUPAC2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine
SMILESCNc1cc(Oc2c(F)c(F)c(F)c(F)c2F)ccc1N
InChIInChI=1S/C13H9F5N2O/c1-20-7-4-5(2-3-6(7)19)21-13-11(17)9(15)8(14)10(16)12(13)18/h2-4,20H,19H2,1H3
InChIKeyCYWYUSDHDQVTGL-UHFFFAOYSA-N
MW304.22 g/mol
LogP3.80
Rot. Bonds3

About 2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine

2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine (PubChem CID 18461398) has the molecular formula C13H9F5N2O and a molecular weight of 304.22 g/mol. Its IUPAC name is 2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine
PubChem CID18461398
Molecular FormulaC13H9F5N2O
Molecular Weight304.22 g/mol
Exact Mass304.06
IUPAC Name2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine
SMILESCNc1cc(Oc2c(F)c(F)c(F)c(F)c2F)ccc1N
InChIInChI=1S/C13H9F5N2O/c1-20-7-4-5(2-3-6(7)19)21-13-11(17)9(15)8(14)10(16)12(13)18/h2-4,20H,19H2,1H3
InChIKeyCYWYUSDHDQVTGL-UHFFFAOYSA-N
XLogP3.80
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 53.80
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-3,4,5,6-tetrafluorophenoxy]phenol
CID 139971174
2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene
CID 158765392
4-(2,3,5,6-tetrafluorophenoxy)aniline
CID 102133014
1,2,3,4,5-pentafluoro-6-(4-fluorophenoxy)benzene
CID 54083625
2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 11506603
6-(3-fluoro-4-methylphenoxy)-2-N-methylpyridine-2,3-diamine
CID 68661487
1-(4-bromophenoxy)-2,3,4,5,6-pentafluorobenzene
CID 29052620
1,2,4,5-tetrafluoro-3-(4-methylphenoxy)benzene
CID 102110904
4-(4-aminophenyl)-2-N-methylbenzene-1,2-diamine
CID 68785076
3-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 141404394
N-[2-nitro-4-(2,3,4,5,6-pentafluorophenoxy)phenyl]acetamide
CID 3094461
4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,3-diamine
CID 14512800

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine?
The IUPAC name of 2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine (CID 18461398) is 2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine.
What is the SMILES notation for 2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine?
The canonical SMILES for 2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine is CNc1cc(Oc2c(F)c(F)c(F)c(F)c2F)ccc1N.
What is the InChIKey of 2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine?
The InChIKey is CYWYUSDHDQVTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5N2O/c1-20-7-4-5(2-3-6(7)19)21-13-11(17)9(15)8(14)10(16)12(13)18/h2-4,20H,19H2,1H3.
What are the key properties of 2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine?
2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine has a molecular weight of 304.22 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-4-(2,3,4,5,6-pentafluorophenoxy)benzene-1,2-diamine is sourced from PubChem (CID 18461398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).