(2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone

C15H18BrIO — CID 114026832

IUPAC(2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2cc(I)ccc2Br)CC1C
InChIInChI=1S/C15H18BrIO/c1-9-3-4-11(7-10(9)2)15(18)13-8-12(17)5-6-14(13)16/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyFWGCQKKTANIWTR-UHFFFAOYSA-N
MW421.12 g/mol
LogP5.31
Rot. Bonds2

About (2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone

(2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone (PubChem CID 114026832) has the molecular formula C15H18BrIO and a molecular weight of 421.12 g/mol. Its IUPAC name is (2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone
PubChem CID114026832
Molecular FormulaC15H18BrIO
Molecular Weight421.12 g/mol
Exact Mass419.96
IUPAC Name(2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2cc(I)ccc2Br)CC1C
InChIInChI=1S/C15H18BrIO/c1-9-3-4-11(7-10(9)2)15(18)13-8-12(17)5-6-14(13)16/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyFWGCQKKTANIWTR-UHFFFAOYSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.12
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-5-chlorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114026831
(5-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975403
(3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975482
(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 107538024
(4-chloro-2-fluorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 64739429
(3,4-dimethylcyclohexyl)-(5-iodothiophen-3-yl)methanone
CID 114975513
5-amino-2-bromo-N-(3,4-dimethylcyclohexyl)benzamide
CID 64739491
(3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 103214151
(2-bromo-5-fluorophenyl)-cyclopropylmethanone
CID 114977645
cyclopropyl-(5-iodo-2-methoxyphenyl)methanone
CID 43161691
2-bromo-5-iodo-N-methyl-N-(4-methylcyclohexyl)benzamide
CID 114027530
(2,5-dimethoxyphenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975483

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone?
The IUPAC name of (2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone (CID 114026832) is (2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone.
What is the SMILES notation for (2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone?
The canonical SMILES for (2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone is CC1CCC(C(=O)c2cc(I)ccc2Br)CC1C.
What is the InChIKey of (2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone?
The InChIKey is FWGCQKKTANIWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrIO/c1-9-3-4-11(7-10(9)2)15(18)13-8-12(17)5-6-14(13)16/h5-6,8-11H,3-4,7H2,1-2H3.
What are the key properties of (2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone?
(2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone has a molecular weight of 421.12 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone is sourced from PubChem (CID 114026832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).