bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate

C20H18F2O4 — CID 91738558

IUPACbis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate
SMILESO=C(Oc1cccc(F)c1)C1CCCCC1C(=O)Oc1cccc(F)c1
InChIInChI=1S/C20H18F2O4/c21-13-5-3-7-15(11-13)25-19(23)17-9-1-2-10-18(17)20(24)26-16-8-4-6-14(22)12-16/h3-8,11-12,17-18H,1-2,9-10H2
InChIKeyTVYFRKFITUIOKQ-UHFFFAOYSA-N
MW360.36 g/mol
LogP4.28
Rot. Bonds4

About bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate

bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate (PubChem CID 91738558) has the molecular formula C20H18F2O4 and a molecular weight of 360.36 g/mol. Its IUPAC name is bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate
PubChem CID91738558
Molecular FormulaC20H18F2O4
Molecular Weight360.36 g/mol
Exact Mass360.12
IUPAC Namebis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate
SMILESO=C(Oc1cccc(F)c1)C1CCCCC1C(=O)Oc1cccc(F)c1
InChIInChI=1S/C20H18F2O4/c21-13-5-3-7-15(11-13)25-19(23)17-9-1-2-10-18(17)20(24)26-16-8-4-6-14(22)12-16/h3-8,11-12,17-18H,1-2,9-10H2
InChIKeyTVYFRKFITUIOKQ-UHFFFAOYSA-N
XLogP4.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 2-O-(3-fluorophenyl) cyclohexane-1,2-dicarboxylate
CID 91727998
trans-diphenyl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 15685593
trans-dinaphthalen-2-yl (1R,2R)-cyclohexane-1,2-dicarboxylate
CID 101049037
bis(3-fluorophenyl) piperidine-1,3-dicarboxylate
CID 137465751
(3-fluorophenyl) prop-2-enoate
CID 21098293
trans-(1R,2R)-2-(3-fluorophenoxy)cyclohexan-1-ol
CID 102732532
bis(3-fluorophenyl) hexanedioate
CID 91704929
diphenyl 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,4-dicarboxylate
CID 153329333
trans-(1R,2R)-2-(3-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 24722440
1-(cyclohexylmethoxy)-3-fluorobenzene
CID 60731171
3-(3-fluorophenoxy)cyclohexane-1-carboxylic acid
CID 83842692
(3-fluorophenyl) 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate
CID 16590590

Frequently Asked Questions

What is the IUPAC name of bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate (CID 91738558) is bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate is O=C(Oc1cccc(F)c1)C1CCCCC1C(=O)Oc1cccc(F)c1.
What is the InChIKey of bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is TVYFRKFITUIOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2O4/c21-13-5-3-7-15(11-13)25-19(23)17-9-1-2-10-18(17)20(24)26-16-8-4-6-14(22)12-16/h3-8,11-12,17-18H,1-2,9-10H2.
What are the key properties of bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate?
bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 360.36 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluorophenyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91738558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).