3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C19H13F6N7O2 — CID 169346713

IUPAC3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)ccc1O)c1nn[nH]n1
InChIInChI=1S/C19H13F6N7O2/c20-18(21,22)17(19(23,24)25,10-1-3-14(33)12(27)5-10)11-2-4-15(34)13(6-11)28-8-9(7-26)16-29-31-32-30-16/h1-6,8,28,33-34H,27H2,(H,29,30,31,32)
InChIKeyKKKVOMAGGMKKRA-UHFFFAOYSA-N
MW485.35 g/mol
LogP3.58
Rot. Bonds5

About 3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346713) has the molecular formula C19H13F6N7O2 and a molecular weight of 485.35 g/mol. Its IUPAC name is 3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169346713
Molecular FormulaC19H13F6N7O2
Molecular Weight485.35 g/mol
Exact Mass485.10
IUPAC Name3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)ccc1O)c1nn[nH]n1
InChIInChI=1S/C19H13F6N7O2/c20-18(21,22)17(19(23,24)25,10-1-3-14(33)12(27)5-10)11-2-4-15(34)13(6-11)28-8-9(7-26)16-29-31-32-30-16/h1-6,8,28,33-34H,27H2,(H,29,30,31,32)
InChIKeyKKKVOMAGGMKKRA-UHFFFAOYSA-N
XLogP3.58
TPSA156.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.35
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346713) is 3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc(C(c2ccc(O)c(N)c2)(C(F)(F)F)C(F)(F)F)ccc1O)c1nn[nH]n1.
What is the InChIKey of 3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is KKKVOMAGGMKKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N7O2/c20-18(21,22)17(19(23,24)25,10-1-3-14(33)12(27)5-10)11-2-4-15(34)13(6-11)28-8-9(7-26)16-29-31-32-30-16/h1-6,8,28,33-34H,27H2,(H,29,30,31,32).
What are the key properties of 3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 485.35 g/mol, XLogP of 3.58, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).