2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol

C16H10F6N2O2 — CID 101473222

IUPAC2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol
SMILESCc1cc(C(F)(F)F)c2cc(C(O)(O)C(F)(F)F)c3ncccc3c2n1
InChIInChI=1S/C16H10F6N2O2/c1-7-5-10(15(17,18)19)9-6-11(14(25,26)16(20,21)22)13-8(12(9)24-7)3-2-4-23-13/h2-6,25-26H,1H3
InChIKeyXBHCXMXPGMDNND-UHFFFAOYSA-N
MW376.26 g/mol
LogP3.81
Rot. Bonds1

About 2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol

2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol (PubChem CID 101473222) has the molecular formula C16H10F6N2O2 and a molecular weight of 376.26 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol
PubChem CID101473222
Molecular FormulaC16H10F6N2O2
Molecular Weight376.26 g/mol
Exact Mass376.06
IUPAC Name2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol
SMILESCc1cc(C(F)(F)F)c2cc(C(O)(O)C(F)(F)F)c3ncccc3c2n1
InChIInChI=1S/C16H10F6N2O2/c1-7-5-10(15(17,18)19)9-6-11(14(25,26)16(20,21)22)13-8(12(9)24-7)3-2-4-23-13/h2-6,25-26H,1H3
InChIKeyXBHCXMXPGMDNND-UHFFFAOYSA-N
XLogP3.81
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.26
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[2-tert-butyl-3-(trifluoromethyl)pyrazolo[4,3-h]quinolin-5-yl]-2,2,2-trifluoroethane-1,1-diol
CID 15890649
2,4-dimethyl-8-(trifluoromethyl)quinoline;ethane
CID 142222859
2-methyl-3-(trifluoromethyl)pyridine
CID 14761443
1,1,1-trifluoro-2-(2-methyl-3-pyridinyl)propan-2-ol
CID 127017192
5-chloro-8-[6-methyl-5-(trifluoromethyl)-2-pyridinyl]-1,6-naphthyridine
CID 169259644
8-tert-butyl-5-methyl-1,6-naphthyridine
CID 170078486
1-[2-methyl-8-(trifluoromethyl)quinolin-4-yl]ethanamine
CID 82575830
5-nitroso-8-(trifluoromethyl)quinolin-6-ol
CID 15279328
2-methyl-4-[2-[2-(trifluoromethyl)phenoxy]ethoxy]pyridine
CID 100672590
2,4-bis(trifluoromethyl)-1,8-naphthyridine
CID 165175632
2-(5-bromoquinolin-8-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 121303156
2-propan-2-yl-3-(trifluoromethyl)pyridine
CID 59735101

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol?
The IUPAC name of 2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol (CID 101473222) is 2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol?
The canonical SMILES for 2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol is Cc1cc(C(F)(F)F)c2cc(C(O)(O)C(F)(F)F)c3ncccc3c2n1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol?
The InChIKey is XBHCXMXPGMDNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F6N2O2/c1-7-5-10(15(17,18)19)9-6-11(14(25,26)16(20,21)22)13-8(12(9)24-7)3-2-4-23-13/h2-6,25-26H,1H3.
What are the key properties of 2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol?
2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol has a molecular weight of 376.26 g/mol, XLogP of 3.81, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-methyl-4-(trifluoromethyl)-1,7-phenanthrolin-6-yl]ethane-1,1-diol is sourced from PubChem (CID 101473222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).