ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol

C19H22F6N2O3 — CID 163274429

IUPACethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol
SMILESCC.CC(C)(O)c1ccc(C(F)(F)F)cn1.COC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C9H10F3NO.C8H6F3NO2.C2H6/c1-8(2,14)7-4-3-6(5-13-7)9(10,11)12;1-14-7(13)6-3-2-5(4-12-6)8(9,10)11;1-2/h3-5,14H,1-2H3;2-4H,1H3;1-2H3
InChIKeyCGPARPWSYBSLFE-UHFFFAOYSA-N
MW440.38 g/mol
LogP5.24
Rot. Bonds2

About ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol

ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol (PubChem CID 163274429) has the molecular formula C19H22F6N2O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Nameethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol
PubChem CID163274429
Molecular FormulaC19H22F6N2O3
Molecular Weight440.38 g/mol
Exact Mass440.15
IUPAC Nameethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol
SMILESCC.CC(C)(O)c1ccc(C(F)(F)F)cn1.COC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C9H10F3NO.C8H6F3NO2.C2H6/c1-8(2,14)7-4-3-6(5-13-7)9(10,11)12;1-14-7(13)6-3-2-5(4-12-6)8(9,10)11;1-2/h3-5,14H,1-2H3;2-4H,1H3;1-2H3
InChIKeyCGPARPWSYBSLFE-UHFFFAOYSA-N
XLogP5.24
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.38
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate
CID 66802732
N-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113249806
N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971
methyl 6-[4-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 67072130
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908464
2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 105076540
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
ethane;methyl 5-bromopyridine-2-carboxylate
CID 143416930
methyl 5-chlorosulfonylpyridine-2-carboxylate
CID 55279599
methyl 4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 117222258
methyl 5-(2-bromo-1,1-difluoroethoxy)pyridine-2-carboxylate
CID 126715703
4-methoxy-1-[5-(trifluoromethyl)-2-pyridinyl]butan-1-one
CID 105135540

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol?
The IUPAC name of ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol (CID 163274429) is ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol.
What is the SMILES notation for ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol?
The canonical SMILES for ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol is CC.CC(C)(O)c1ccc(C(F)(F)F)cn1.COC(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol?
The InChIKey is CGPARPWSYBSLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO.C8H6F3NO2.C2H6/c1-8(2,14)7-4-3-6(5-13-7)9(10,11)12;1-14-7(13)6-3-2-5(4-12-6)8(9,10)11;1-2/h3-5,14H,1-2H3;2-4H,1H3;1-2H3.
What are the key properties of ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol?
ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol has a molecular weight of 440.38 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-(trifluoromethyl)pyridine-2-carboxylate;2-[5-(trifluoromethyl)-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 163274429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).