trans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate

C12H19FO4 — CID 134965392

IUPACtrans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CCC(F)C[C@@H]1C(=O)OCC
InChIInChI=1S/C12H19FO4/c1-3-16-11(14)9-6-5-8(13)7-10(9)12(15)17-4-2/h8-10H,3-7H2,1-2H3/t8?,9-,10-/m0/s1
InChIKeySLDWTBKRSILBBV-AGROOBSYSA-N
MW246.28 g/mol
LogP1.87
Rot. Bonds4

About trans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate

trans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate (PubChem CID 134965392) has the molecular formula C12H19FO4 and a molecular weight of 246.28 g/mol. Its IUPAC name is trans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate
PubChem CID134965392
Molecular FormulaC12H19FO4
Molecular Weight246.28 g/mol
Exact Mass246.13
IUPAC Nametrans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CCC(F)C[C@@H]1C(=O)OCC
InChIInChI=1S/C12H19FO4/c1-3-16-11(14)9-6-5-8(13)7-10(9)12(15)17-4-2/h8-10H,3-7H2,1-2H3/t8?,9-,10-/m0/s1
InChIKeySLDWTBKRSILBBV-AGROOBSYSA-N
XLogP1.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diisononyl hexahydrophthalate
CID 11524680
1,2-Diethyl 1,2-cyclohexanedicarboxylate
CID 24990
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester
CID 6784
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-methylpropyl) ester
CID 116722
rac-(1R,2S)-2-(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 243779
rel-1,2-Dimethyl (1S,2R)-1,2-cyclohexanedicarboxylate
CID 642993
Dimethyl cyclohexane-1,2-dicarboxylate
CID 286462
Ethyl 2-oxocyclohexylacetate
CID 91229
Dipropyl cyclohexane-1,2-dicarboxylate
CID 348849
Dibutyl cyclohexane-1,2-dicarboxylate
CID 348850
Dinonyl cyclohexane-1,2-dicarboxylate
CID 12151622
Monoethyl cyclohexane-1,2-dicarboxylate
CID 86577

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate?
The IUPAC name of trans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate (CID 134965392) is trans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate.
What is the SMILES notation for trans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate?
The canonical SMILES for trans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate is CCOC(=O)[C@H]1CCC(F)C[C@@H]1C(=O)OCC.
What is the InChIKey of trans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate?
The InChIKey is SLDWTBKRSILBBV-AGROOBSYSA-N. The full InChI is InChI=1S/C12H19FO4/c1-3-16-11(14)9-6-5-8(13)7-10(9)12(15)17-4-2/h8-10H,3-7H2,1-2H3/t8?,9-,10-/m0/s1.
What are the key properties of trans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate?
trans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate has a molecular weight of 246.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (1S,2S)-4-fluorocyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 134965392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).