methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate

C20H14F6O4 — CID 10320569

IUPACmethyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate
SMILESCOC(=O)c1cccc([C@]2(F)C(F)(F)C(F)(F)[C@@]2(F)c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C20H14F6O4/c1-29-15(27)11-5-3-7-13(9-11)17(21)18(22,20(25,26)19(17,23)24)14-8-4-6-12(10-14)16(28)30-2/h3-10H,1-2H3/t17-,18-/m1/s1
InChIKeyJTTQRNFBKCICEW-QZTJIDSGSA-N
MW432.32 g/mol
LogP4.57
Rot. Bonds4

About methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate

methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate (PubChem CID 10320569) has the molecular formula C20H14F6O4 and a molecular weight of 432.32 g/mol. Its IUPAC name is methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate
PubChem CID10320569
Molecular FormulaC20H14F6O4
Molecular Weight432.32 g/mol
Exact Mass432.08
IUPAC Namemethyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate
SMILESCOC(=O)c1cccc([C@]2(F)C(F)(F)C(F)(F)[C@@]2(F)c2cccc(C(=O)OC)c2)c1
InChIInChI=1S/C20H14F6O4/c1-29-15(27)11-5-3-7-13(9-11)17(21)18(22,20(25,26)19(17,23)24)14-8-4-6-12(10-14)16(28)30-2/h3-10H,1-2H3/t17-,18-/m1/s1
InChIKeyJTTQRNFBKCICEW-QZTJIDSGSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(3-fluoroazetidin-3-yl)benzoate;hydrochloride
CID 155821092
methyl 3-(1-hydroxycyclopropyl)benzoate
CID 130756683
CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[1-(methylamino)cyclopropyl]benzoate
CID 155255680
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-fluorobenzoate
CID 521184
methyl 3-(2-trimethylsilyloxiran-2-yl)benzoate
CID 19767815
methyl 3-acetylbenzoate
CID 15094405
methyl 3-(3-bromopropanoyl)benzoate
CID 90976878
methyl 3-(3-methylpyrrolidin-3-yl)benzoate
CID 117068564
methyl 3-(3-aminooxolan-3-yl)benzoate
CID 175421036

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate?
The IUPAC name of methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate (CID 10320569) is methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate.
What is the SMILES notation for methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate?
The canonical SMILES for methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate is COC(=O)c1cccc([C@]2(F)C(F)(F)C(F)(F)[C@@]2(F)c2cccc(C(=O)OC)c2)c1.
What is the InChIKey of methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate?
The InChIKey is JTTQRNFBKCICEW-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H14F6O4/c1-29-15(27)11-5-3-7-13(9-11)17(21)18(22,20(25,26)19(17,23)24)14-8-4-6-12(10-14)16(28)30-2/h3-10H,1-2H3/t17-,18-/m1/s1.
What are the key properties of methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate?
methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate has a molecular weight of 432.32 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,4R)-1,2,2,3,3,4-hexafluoro-4-(3-methoxycarbonylphenyl)cyclobutyl]benzoate is sourced from PubChem (CID 10320569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).