ethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate

C17H19BrF3IO2 — CID 67979570

IUPACethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Br)cc2I)CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H19BrF3IO2/c1-2-24-15(23)16(7-5-12(6-8-16)17(19,20)21)10-11-3-4-13(18)9-14(11)22/h3-4,9,12H,2,5-8,10H2,1H3
InChIKeyKFMXGPSIOISMFL-UHFFFAOYSA-N
MW519.14 g/mol
LogP5.90
Rot. Bonds4

About ethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate

ethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate (PubChem CID 67979570) has the molecular formula C17H19BrF3IO2 and a molecular weight of 519.14 g/mol. Its IUPAC name is ethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate
PubChem CID67979570
Molecular FormulaC17H19BrF3IO2
Molecular Weight519.14 g/mol
Exact Mass517.96
IUPAC Nameethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(Br)cc2I)CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H19BrF3IO2/c1-2-24-15(23)16(7-5-12(6-8-16)17(19,20)21)10-11-3-4-13(18)9-14(11)22/h3-4,9,12H,2,5-8,10H2,1H3
InChIKeyKFMXGPSIOISMFL-UHFFFAOYSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.14
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate (CID 67979570) is ethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate is CCOC(=O)C1(Cc2ccc(Br)cc2I)CCC(C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is KFMXGPSIOISMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF3IO2/c1-2-24-15(23)16(7-5-12(6-8-16)17(19,20)21)10-11-3-4-13(18)9-14(11)22/h3-4,9,12H,2,5-8,10H2,1H3.
What are the key properties of ethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate?
ethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 519.14 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(trifluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 67979570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).