2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline

C29H22F12N4O2 — CID 161358571

IUPAC2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
SMILESNc1cc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)ccc1O.Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C15H12F6N2O2.C14H10F6N2/c16-14(17,18)13(15(19,20)21,7-1-3-11(24)9(22)5-7)8-2-4-12(25)10(23)6-8;15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-6,24-25H,22-23H2;1-6H,21-22H2
InChIKeyVOWFNABTCPOVKK-UHFFFAOYSA-N
MW686.50 g/mol
LogP8.23
Rot. Bonds3

About 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline

2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline (PubChem CID 161358571) has the molecular formula C29H22F12N4O2 and a molecular weight of 686.50 g/mol. Its IUPAC name is 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
PubChem CID161358571
Molecular FormulaC29H22F12N4O2
Molecular Weight686.50 g/mol
Exact Mass686.16
IUPAC Name2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
SMILESNc1cc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)ccc1O.Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C15H12F6N2O2.C14H10F6N2/c16-14(17,18)13(15(19,20)21,7-1-3-11(24)9(22)5-7)8-2-4-12(25)10(23)6-8;15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-6,24-25H,22-23H2;1-6H,21-22H2
InChIKeyVOWFNABTCPOVKK-UHFFFAOYSA-N
XLogP8.23
TPSA144.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.50
LogP ≤ 58.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol
CID 161319998
4-[2-[4-amino-3-(trifluoromethyl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(trifluoromethyl)aniline
CID 18388526
2-[4-amino-2-(trifluoromethyl)phenyl]-5-[2-[2-[4-amino-2-(trifluoromethyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
CID 139771826
2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol
CID 22621488
4-[2-amino-4-[2-[3-amino-4-(2,4-diaminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]benzene-1,3-diamine
CID 141166403
4-[4-(4-amino-2-fluorophenyl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline
CID 145340486
2-[[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]methylidene]propanedinitrile
CID 168545340
acetic acid;2-amino-4-(trifluoromethyl)phenol
CID 174902727
4-amino-2-[3-(trifluoromethyl)-2-pyridinyl]phenol
CID 154216867
4-phenyl-3-(trifluoromethyl)aniline
CID 16768764
1-N,4-N-bis[4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 148615789
2-amino-4-tert-butylphenol;hydrochloride
CID 71441759

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline (CID 161358571) is 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline is Nc1cc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)ccc1O.Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
The InChIKey is VOWFNABTCPOVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N2O2.C14H10F6N2/c16-14(17,18)13(15(19,20)21,7-1-3-11(24)9(22)5-7)8-2-4-12(25)10(23)6-8;15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-6,24-25H,22-23H2;1-6H,21-22H2.
What are the key properties of 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline?
2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline has a molecular weight of 686.50 g/mol, XLogP of 8.23, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenol;4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 161358571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).