2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol

C28H28F6N4O — CID 137102001

IUPAC2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C28H28F6N4O/c1-25(2,3)15-26(4,5)16-13-22(24(39)23(14-16)38-36-20-8-6-7-9-21(20)37-38)35-19-11-17(27(29,30)31)10-18(12-19)28(32,33)34/h6-14,35,39H,15H2,1-5H3
InChIKeyQBSYDNOSAWXKRC-UHFFFAOYSA-N
MW550.55 g/mol
LogP8.62
Rot. Bonds5

About 2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 137102001) has the molecular formula C28H28F6N4O and a molecular weight of 550.55 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID137102001
Molecular FormulaC28H28F6N4O
Molecular Weight550.55 g/mol
Exact Mass550.22
IUPAC Name2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C28H28F6N4O/c1-25(2,3)15-26(4,5)16-13-22(24(39)23(14-16)38-36-20-8-6-7-9-21(20)37-38)35-19-11-17(27(29,30)31)10-18(12-19)28(32,33)34/h6-14,35,39H,15H2,1-5H3
InChIKeyQBSYDNOSAWXKRC-UHFFFAOYSA-N
XLogP8.62
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.55
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 137102001) is 2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is QBSYDNOSAWXKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6N4O/c1-25(2,3)15-26(4,5)16-13-22(24(39)23(14-16)38-36-20-8-6-7-9-21(20)37-38)35-19-11-17(27(29,30)31)10-18(12-19)28(32,33)34/h6-14,35,39H,15H2,1-5H3.
What are the key properties of 2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 550.55 g/mol, XLogP of 8.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-6-[3,5-bis(trifluoromethyl)anilino]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 137102001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).