2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol

C17H20F2N2O2 — CID 139945854

IUPAC2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol
SMILESCCC(CC)(c1cc(N)c(O)c(F)c1)c1cc(N)c(O)c(F)c1
InChIInChI=1S/C17H20F2N2O2/c1-3-17(4-2,9-5-11(18)15(22)13(20)7-9)10-6-12(19)16(23)14(21)8-10/h5-8,22-23H,3-4,20-21H2,1-2H3
InChIKeyWCHKNRBAIAWZPH-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.65
Rot. Bonds4

About 2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol

2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol (PubChem CID 139945854) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol.

Molecular Properties

Compound Name2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol
PubChem CID139945854
Molecular FormulaC17H20F2N2O2
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol
SMILESCCC(CC)(c1cc(N)c(O)c(F)c1)c1cc(N)c(O)c(F)c1
InChIInChI=1S/C17H20F2N2O2/c1-3-17(4-2,9-5-11(18)15(22)13(20)7-9)10-6-12(19)16(23)14(21)8-10/h5-8,22-23H,3-4,20-21H2,1-2H3
InChIKeyWCHKNRBAIAWZPH-UHFFFAOYSA-N
XLogP3.65
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-fluoro-4-(fluoromethyl)phenol
CID 171811229
4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenol
CID 71712304
6-amino-2,3,4-trifluorophenol
CID 19957203
4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylaniline
CID 59136509
2-fluoro-6-methoxy-4-(2-methylbutan-2-yl)phenol
CID 158345455
6-amino-2,3-difluoro-4-methylphenol
CID 59444170
2,6-difluoro-4-(2,3,3-trifluorobutan-2-yl)phenol
CID 23391432
[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
CID 58598268
4-amino-3,5-difluoro-N-(3-methylpentan-3-yl)benzamide
CID 106331348
2-amino-4-tert-butyl-6-(1-hydroxybutyl)phenol
CID 70556409
4-tert-butyl-2-fluoroaniline
CID 10464690
2,3,5,6-tetrafluoro-4-(2,3,5-trifluoro-4-hydroxyphenyl)phenol
CID 22178275

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol?
The IUPAC name of 2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol (CID 139945854) is 2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol.
What is the SMILES notation for 2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol?
The canonical SMILES for 2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol is CCC(CC)(c1cc(N)c(O)c(F)c1)c1cc(N)c(O)c(F)c1.
What is the InChIKey of 2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol?
The InChIKey is WCHKNRBAIAWZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O2/c1-3-17(4-2,9-5-11(18)15(22)13(20)7-9)10-6-12(19)16(23)14(21)8-10/h5-8,22-23H,3-4,20-21H2,1-2H3.
What are the key properties of 2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol?
2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol has a molecular weight of 322.36 g/mol, XLogP of 3.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-(3-amino-5-fluoro-4-hydroxyphenyl)pentan-3-yl]-6-fluorophenol is sourced from PubChem (CID 139945854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).