(2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid

C18H27F5O4 — CID 149378418

IUPAC(2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid
SMILESCC(C)(C)OC(=O)C(C1CCC(F)(F)CC1)[C@@H](CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C18H27F5O4/c1-16(2,3)27-15(26)13(11-6-9-17(19,20)10-7-11)12(14(24)25)5-4-8-18(21,22)23/h11-13H,4-10H2,1-3H3,(H,24,25)/t12-,13?/m1/s1
InChIKeyYLECAWZVYPNPRO-PZORYLMUSA-N
MW402.40 g/mol
LogP5.20
Rot. Bonds7

About (2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid

(2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid (PubChem CID 149378418) has the molecular formula C18H27F5O4 and a molecular weight of 402.40 g/mol. Its IUPAC name is (2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid
PubChem CID149378418
Molecular FormulaC18H27F5O4
Molecular Weight402.40 g/mol
Exact Mass402.18
IUPAC Name(2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid
SMILESCC(C)(C)OC(=O)C(C1CCC(F)(F)CC1)[C@@H](CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C18H27F5O4/c1-16(2,3)27-15(26)13(11-6-9-17(19,20)10-7-11)12(14(24)25)5-4-8-18(21,22)23/h11-13H,4-10H2,1-3H3,(H,24,25)/t12-,13?/m1/s1
InChIKeyYLECAWZVYPNPRO-PZORYLMUSA-N
XLogP5.20
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid with MolForge

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Related Compounds

(2R,3R)-7,7,7-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)heptanoic acid
CID 154451126
(2R)-2-[(2R)-3-cyclopropyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-5,5,5-trifluoropentanoic acid;toluene
CID 122636421
1-(4,4-difluorocyclohexyl)-5,5,5-trifluoropentan-1-one
CID 105123310
tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
CID 131744619
tert-butyl 2-amino-2-(4,4-dimethylcyclohexyl)acetate
CID 167731611
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
CID 90080059
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883
tert-butyl N-[1-(4,4-difluorocyclohexyl)-3-iodo-2-oxopropyl]carbamate
CID 175397089
tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate
CID 135178601
acetylene;methylcyclopropane;(2R)-5,5,5-trifluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 144592684
ditert-butyl 2,15-dicyclopropylhexadecanedioate
CID 66795575
5,5,5-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpentanoic acid
CID 163661771

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid?
The IUPAC name of (2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid (CID 149378418) is (2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid.
What is the SMILES notation for (2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid?
The canonical SMILES for (2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid is CC(C)(C)OC(=O)C(C1CCC(F)(F)CC1)[C@@H](CCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid?
The InChIKey is YLECAWZVYPNPRO-PZORYLMUSA-N. The full InChI is InChI=1S/C18H27F5O4/c1-16(2,3)27-15(26)13(11-6-9-17(19,20)10-7-11)12(14(24)25)5-4-8-18(21,22)23/h11-13H,4-10H2,1-3H3,(H,24,25)/t12-,13?/m1/s1.
What are the key properties of (2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid?
(2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid has a molecular weight of 402.40 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6,6,6-trifluorohexanoic acid is sourced from PubChem (CID 149378418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).