propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

C32H27F7N2O4 — CID 167546627

IUPACpropan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2F)n1
InChIInChI=1S/C16H13F4NO2.C16H14F3NO2/c1-9(2)23-15(22)14-5-3-4-13(21-14)11-7-6-10(8-12(11)17)16(18,19)20;1-10(2)22-15(21)14-5-3-4-13(20-14)11-6-8-12(9-7-11)16(17,18)19/h3-9H,1-2H3;3-10H,1-2H3
InChIKeyBWJWDUCAVQSCRB-UHFFFAOYSA-N
MW636.56 g/mol
LogP8.80
Rot. Bonds6

About propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 167546627) has the molecular formula C32H27F7N2O4 and a molecular weight of 636.56 g/mol. Its IUPAC name is propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
PubChem CID167546627
Molecular FormulaC32H27F7N2O4
Molecular Weight636.56 g/mol
Exact Mass636.19
IUPAC Namepropan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCC(C)OC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2F)n1
InChIInChI=1S/C16H13F4NO2.C16H14F3NO2/c1-9(2)23-15(22)14-5-3-4-13(21-14)11-7-6-10(8-12(11)17)16(18,19)20;1-10(2)22-15(21)14-5-3-4-13(20-14)11-6-8-12(9-7-11)16(17,18)19/h3-9H,1-2H3;3-10H,1-2H3
InChIKeyBWJWDUCAVQSCRB-UHFFFAOYSA-N
XLogP8.80
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.56
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-Fluorophenyl)methyl quinoline-2-carboxylate
CID 2400148
(4-Methylphenyl)methyl quinoline-2-carboxylate
CID 2630702
[4-(Pyridine-2-carbonyloxymethyl)phenyl]methyl pyridine-2-carboxylate
CID 2394574
Isobutyl 2-phenylethyl 2,6-pyridinedicarboxylate
CID 91703257
Propan-2-yl 5-fluoro-6-phenylpyridine-2-carboxylate
CID 91758799
Dibenzylpyridine-2,6-dicarboxylate
CID 708731
Ethyl 5,6-diphenylpyridine-2-carboxylate
CID 14789610
1-(4-Fluorophenyl)-1-oxopropan-2-yl quinoline-2-carboxylate
CID 6493433
1-[4-[[6-[[4-(2,2-Dimethylpropanoyl)phenyl]methoxymethyl]-2-pyridinyl]methoxymethyl]phenyl]-2,2-dimethylpropan-1-one
CID 10648682
Bis[[3-(trifluoromethyl)phenyl]methyl] 4-(hydroxymethyl)pyridine-2,6-dicarboxylate
CID 172443248
Ethyl 5-phenyl-3-propan-2-yl-6-(trifluoromethyl)pyridine-2-carboxylate
CID 12185225
Methyl 8-fluoro-4-phenylquinoline-2-carboxylate
CID 156703056

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 167546627) is propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is CC(C)OC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CC(C)OC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2F)n1.
What is the InChIKey of propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The InChIKey is BWJWDUCAVQSCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO2.C16H14F3NO2/c1-9(2)23-15(22)14-5-3-4-13(21-14)11-7-6-10(8-12(11)17)16(18,19)20;1-10(2)22-15(21)14-5-3-4-13(20-14)11-6-8-12(9-7-11)16(17,18)19/h3-9H,1-2H3;3-10H,1-2H3.
What are the key properties of propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 636.56 g/mol, XLogP of 8.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 167546627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).