2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol

C35H46F12N2O2 — CID 151470345

IUPAC2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol
SMILESNc1cc(CCCCCCCCCC(F)(F)F)c(C(c2cc(O)c(N)cc2CCCCCCCCCC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1O
InChIInChI=1S/C35H46F12N2O2/c36-31(37,38)17-13-9-5-1-3-7-11-15-23-19-27(48)29(50)21-25(23)33(34(42,43)44,35(45,46)47)26-22-30(51)28(49)20-24(26)16-12-8-4-2-6-10-14-18-32(39,40)41/h19-22,50-51H,1-18,48-49H2
InChIKeyPKIIRRRYDCQMII-UHFFFAOYSA-N
MW754.74 g/mol
LogP12.12
Rot. Bonds20

About 2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol

2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol (PubChem CID 151470345) has the molecular formula C35H46F12N2O2 and a molecular weight of 754.74 g/mol. Its IUPAC name is 2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol.

Molecular Properties

Compound Name2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol
PubChem CID151470345
Molecular FormulaC35H46F12N2O2
Molecular Weight754.74 g/mol
Exact Mass754.34
IUPAC Name2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol
SMILESNc1cc(CCCCCCCCCC(F)(F)F)c(C(c2cc(O)c(N)cc2CCCCCCCCCC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1O
InChIInChI=1S/C35H46F12N2O2/c36-31(37,38)17-13-9-5-1-3-7-11-15-23-19-27(48)29(50)21-25(23)33(34(42,43)44,35(45,46)47)26-22-30(51)28(49)20-24(26)16-12-8-4-2-6-10-14-18-32(39,40)41/h19-22,50-51H,1-18,48-49H2
InChIKeyPKIIRRRYDCQMII-UHFFFAOYSA-N
XLogP12.12
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.74
LogP ≤ 512.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,3'-Dihydroxybenzidine
CID 16918
2-Amino-4-phenylphenol
CID 14562
2-Amino-4,5-dimethylphenol
CID 81099
2,2-Bis(3-amino-4-hydroxyphenyl)hexafluoropropane
CID 632603
2,2-Bis(3-amino-4-hydroxylphenyl)propane
CID 223319
3-Amino-5,6,7,8-tetrahydro-2-naphthol
CID 4361367
3-Amino-2-naphthol
CID 79449
3,3'-Diamino-[1,1'-biphenyl]-4,4'-diol
CID 612294
3,3'-Dihydroxy-4,4'-diaminodiphenylmethane
CID 140917
N-[3-hydroxy-4'-(trifluoromethyl)-4-biphenylyl]sulfamide
CID 11232827
2-Amino-5-phenylphenol
CID 20376
2-Amino-4-((3-amino-4-hydroxyphenyl)methyl)phenol
CID 138746

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol?
The IUPAC name of 2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol (CID 151470345) is 2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol.
What is the SMILES notation for 2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol?
The canonical SMILES for 2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol is Nc1cc(CCCCCCCCCC(F)(F)F)c(C(c2cc(O)c(N)cc2CCCCCCCCCC(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1O.
What is the InChIKey of 2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol?
The InChIKey is PKIIRRRYDCQMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F12N2O2/c36-31(37,38)17-13-9-5-1-3-7-11-15-23-19-27(48)29(50)21-25(23)33(34(42,43)44,35(45,46)47)26-22-30(51)28(49)20-24(26)16-12-8-4-2-6-10-14-18-32(39,40)41/h19-22,50-51H,1-18,48-49H2.
What are the key properties of 2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol?
2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol has a molecular weight of 754.74 g/mol, XLogP of 12.12, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-[4-amino-5-hydroxy-2-(10,10,10-trifluorodecyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(10,10,10-trifluorodecyl)phenol is sourced from PubChem (CID 151470345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).