(2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate

C14H15F2IO2 — CID 118336803

IUPAC(2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate
SMILESCc1ccc(OC(=O)C2CCC(I)CC2)c(F)c1F
InChIInChI=1S/C14H15F2IO2/c1-8-2-7-11(13(16)12(8)15)19-14(18)9-3-5-10(17)6-4-9/h2,7,9-10H,3-6H2,1H3
InChIKeyJCLZERPFUCWCLK-UHFFFAOYSA-N
MW380.17 g/mol
LogP4.17
Rot. Bonds2

About (2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate

(2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate (PubChem CID 118336803) has the molecular formula C14H15F2IO2 and a molecular weight of 380.17 g/mol. Its IUPAC name is (2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate
PubChem CID118336803
Molecular FormulaC14H15F2IO2
Molecular Weight380.17 g/mol
Exact Mass380.01
IUPAC Name(2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate
SMILESCc1ccc(OC(=O)C2CCC(I)CC2)c(F)c1F
InChIInChI=1S/C14H15F2IO2/c1-8-2-7-11(13(16)12(8)15)19-14(18)9-3-5-10(17)6-4-9/h2,7,9-10H,3-6H2,1H3
InChIKeyJCLZERPFUCWCLK-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.17
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,3-difluoro-4-methylphenyl) 4-cyclobutylcyclohexane-1-carboxylate
CID 118119078
(2,3-difluoro-4-methylphenyl) 4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane-1-carboxylate
CID 20705670
(2,3-difluoro-4-methylphenyl) 4-(oxiran-2-ylmethoxymethoxy)cyclohexane-1-carboxylate
CID 59790802
(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;2-fluoro-4-(4-methylcyclohexyl)-1-[4-(4-methylcyclohexyl)phenyl]benzene
CID 91270931
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
(2,3-difluoro-4-pentoxyphenyl) 4-propylcyclohexane-1-carboxylate
CID 19103489
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
(2,3-difluoro-4-methylsulfanylphenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 58299358
(2,3-difluoro-4-methoxyphenyl) 4-[(Z)-2-fluorobut-1-enyl]cyclohexane-1-carboxylate
CID 118316588
(2,3-difluoro-4-methylphenyl) 2,3-difluoro-4-methylbenzoate
CID 20705660
1,4-bis(4-methylcyclohexyl)cyclohexane-1-carbonitrile;(2,3-difluoro-4-methylphenyl) 4-methylcyclohexane-1-carboxylate;1-methyl-4-(4-methylcyclohexyl)cyclohexane-1-carbonitrile;molecular hydrogen
CID 158609923

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate?
The IUPAC name of (2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate (CID 118336803) is (2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate.
What is the SMILES notation for (2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate?
The canonical SMILES for (2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate is Cc1ccc(OC(=O)C2CCC(I)CC2)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate?
The InChIKey is JCLZERPFUCWCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2IO2/c1-8-2-7-11(13(16)12(8)15)19-14(18)9-3-5-10(17)6-4-9/h2,7,9-10H,3-6H2,1H3.
What are the key properties of (2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate?
(2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate has a molecular weight of 380.17 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methylphenyl) 4-iodocyclohexane-1-carboxylate is sourced from PubChem (CID 118336803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).