2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol

C20H16F12N2O2 — CID 21331011

IUPAC2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol
SMILESNc1cc(C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)C(F)(F)C(F)(F)c2ccc(O)c(N)c2)ccc1O
InChIInChI=1S/C20H16F12N2O2/c21-15(22,19(29,30)17(25,26)9-1-3-13(35)11(33)7-9)5-6-16(23,24)20(31,32)18(27,28)10-2-4-14(36)12(34)8-10/h1-4,7-8,35-36H,5-6,33-34H2
InChIKeyGCPRBMZJKBQJRE-UHFFFAOYSA-N
MW544.34 g/mol
LogP6.47
Rot. Bonds9

About 2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol

2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol (PubChem CID 21331011) has the molecular formula C20H16F12N2O2 and a molecular weight of 544.34 g/mol. Its IUPAC name is 2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol.

Molecular Properties

Compound Name2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol
PubChem CID21331011
Molecular FormulaC20H16F12N2O2
Molecular Weight544.34 g/mol
Exact Mass544.10
IUPAC Name2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol
SMILESNc1cc(C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)C(F)(F)C(F)(F)c2ccc(O)c(N)c2)ccc1O
InChIInChI=1S/C20H16F12N2O2/c21-15(22,19(29,30)17(25,26)9-1-3-13(35)11(33)7-9)5-6-16(23,24)20(31,32)18(27,28)10-2-4-14(36)12(34)8-10/h1-4,7-8,35-36H,5-6,33-34H2
InChIKeyGCPRBMZJKBQJRE-UHFFFAOYSA-N
XLogP6.47
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.34
LogP ≤ 56.47
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol?
The IUPAC name of 2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol (CID 21331011) is 2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol.
What is the SMILES notation for 2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol?
The canonical SMILES for 2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol is Nc1cc(C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)C(F)(F)C(F)(F)c2ccc(O)c(N)c2)ccc1O.
What is the InChIKey of 2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol?
The InChIKey is GCPRBMZJKBQJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F12N2O2/c21-15(22,19(29,30)17(25,26)9-1-3-13(35)11(33)7-9)5-6-16(23,24)20(31,32)18(27,28)10-2-4-14(36)12(34)8-10/h1-4,7-8,35-36H,5-6,33-34H2.
What are the key properties of 2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol?
2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol has a molecular weight of 544.34 g/mol, XLogP of 6.47, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[8-(3-amino-4-hydroxyphenyl)-1,1,2,2,3,3,6,6,7,7,8,8-dodecafluorooctyl]phenol is sourced from PubChem (CID 21331011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).