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

C16H18BrF2IO2 — CID 67979661

IUPACmethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(difluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(Br)cc2I)CCC(C(F)F)CC1
InChIInChI=1S/C16H18BrF2IO2/c1-22-15(21)16(6-4-10(5-7-16)14(18)19)9-11-2-3-12(17)8-13(11)20/h2-3,8,10,14H,4-7,9H2,1H3
InChIKeyDENHQLWWBCSIKD-UHFFFAOYSA-N
MW487.12 g/mol
LogP5.21
Rot. Bonds4

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

methyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(difluoromethyl)cyclohexane-1-carboxylate (PubChem CID 67979661) has the molecular formula C16H18BrF2IO2 and a molecular weight of 487.12 g/mol. Its IUPAC name is methyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(difluoromethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(difluoromethyl)cyclohexane-1-carboxylate
PubChem CID67979661
Molecular FormulaC16H18BrF2IO2
Molecular Weight487.12 g/mol
Exact Mass485.95
IUPAC Namemethyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(difluoromethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(Br)cc2I)CCC(C(F)F)CC1
InChIInChI=1S/C16H18BrF2IO2/c1-22-15(21)16(6-4-10(5-7-16)14(18)19)9-11-2-3-12(17)8-13(11)20/h2-3,8,10,14H,4-7,9H2,1H3
InChIKeyDENHQLWWBCSIKD-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.12
LogP ≤ 55.21
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 methyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(difluoromethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(difluoromethyl)cyclohexane-1-carboxylate (CID 67979661) is methyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(difluoromethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(difluoromethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(difluoromethyl)cyclohexane-1-carboxylate is COC(=O)C1(Cc2ccc(Br)cc2I)CCC(C(F)F)CC1.
What is the InChIKey of methyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(difluoromethyl)cyclohexane-1-carboxylate?
The InChIKey is DENHQLWWBCSIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF2IO2/c1-22-15(21)16(6-4-10(5-7-16)14(18)19)9-11-2-3-12(17)8-13(11)20/h2-3,8,10,14H,4-7,9H2,1H3.
What are the key properties of methyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(difluoromethyl)cyclohexane-1-carboxylate?
methyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(difluoromethyl)cyclohexane-1-carboxylate has a molecular weight of 487.12 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromo-2-iodophenyl)methyl]-4-(difluoromethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 67979661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).