(2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid

C16H24F6O4 — CID 154451126

IUPAC(2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCCC(F)(F)F)[C@@H](CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C16H24F6O4/c1-14(2,3)26-13(25)11(7-5-9-16(20,21)22)10(12(23)24)6-4-8-15(17,18)19/h10-11H,4-9H2,1-3H3,(H,23,24)/t10-,11-/m1/s1
InChIKeyFIKJPTOLANVTEM-GHMZBOCLSA-N
MW394.35 g/mol
LogP5.11
Rot. Bonds9

About (2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid

(2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid (PubChem CID 154451126) has the molecular formula C16H24F6O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is (2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid.

Molecular Properties

Compound Name(2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid
PubChem CID154451126
Molecular FormulaC16H24F6O4
Molecular Weight394.35 g/mol
Exact Mass394.16
IUPAC Name(2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid
SMILESCC(C)(C)OC(=O)[C@H](CCCC(F)(F)F)[C@@H](CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C16H24F6O4/c1-14(2,3)26-13(25)11(7-5-9-16(20,21)22)10(12(23)24)6-4-8-15(17,18)19/h10-11H,4-9H2,1-3H3,(H,23,24)/t10-,11-/m1/s1
InChIKeyFIKJPTOLANVTEM-GHMZBOCLSA-N
XLogP5.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.35
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid with MolForge

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Related Compounds

(2R,3S)-3-(tert-Butoxycarbonyl)-6,6,6-trifluoro-2-(3,3,3-trifluoropropyl)hexanoic acid
CID 88932950
(2R)-6,6,6-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hexanoic acid
CID 90087793
(r)-4-(Tert-butoxy)-2-cyclopentyl-4-oxobutanoic acid
CID 70254387
Dimethyl 2,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl)butanedioate
CID 15006640
Tert-butyl 4-[(3,4-difluoro-4-methyl-2,5-dioxooxolan-3-yl)methyl]-6,6,7,7-tetrafluoro-2-methyl-2,5-bis(trifluoromethyl)heptanoate
CID 20746798
3-(1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-Tetratriacontafluoro-9-methylheptadecan-9-yl)oxycarbonylhenicosanoic acid
CID 21257963
3-(1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-Tetratriacontafluoro-9-methylheptadecan-9-yl)oxycarbonylheptadecanoic acid
CID 21257964
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecan-2-yloxycarbonyl)henicosanoic acid
CID 21257967
Tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethyl-2-(trifluoromethyl)nonanoate
CID 23571824
Tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5-dimethyl-2-(trifluoromethyl)nonanoate
CID 23571826
Tert-butyl 9,9,9-trifluoro-8-hydroxy-4,5,8-trimethylnonanoate
CID 23571828
(2S)-2-(4,4-difluorocyclohexyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58262800

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid?
The IUPAC name of (2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid (CID 154451126) is (2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid.
What is the SMILES notation for (2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid?
The canonical SMILES for (2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid is CC(C)(C)OC(=O)[C@H](CCCC(F)(F)F)[C@@H](CCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid?
The InChIKey is FIKJPTOLANVTEM-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H24F6O4/c1-14(2,3)26-13(25)11(7-5-9-16(20,21)22)10(12(23)24)6-4-8-15(17,18)19/h10-11H,4-9H2,1-3H3,(H,23,24)/t10-,11-/m1/s1.
What are the key properties of (2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid?
(2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid has a molecular weight of 394.35 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid is sourced from PubChem (CID 154451126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).