4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide

C14H15BrF2INO — CID 129071381

IUPAC4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide
SMILESCc1cc(Br)cc(I)c1C(=O)NC1CCCCC1(F)F
InChIInChI=1S/C14H15BrF2INO/c1-8-6-9(15)7-10(18)12(8)13(20)19-11-4-2-3-5-14(11,16)17/h6-7,11H,2-5H2,1H3,(H,19,20)
InChIKeyITTSHBXHIIEYQQ-UHFFFAOYSA-N
MW458.08 g/mol
LogP4.67
Rot. Bonds2

About 4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide

4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide (PubChem CID 129071381) has the molecular formula C14H15BrF2INO and a molecular weight of 458.08 g/mol. Its IUPAC name is 4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide
PubChem CID129071381
Molecular FormulaC14H15BrF2INO
Molecular Weight458.08 g/mol
Exact Mass456.93
IUPAC Name4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide
SMILESCc1cc(Br)cc(I)c1C(=O)NC1CCCCC1(F)F
InChIInChI=1S/C14H15BrF2INO/c1-8-6-9(15)7-10(18)12(8)13(20)19-11-4-2-3-5-14(11,16)17/h6-7,11H,2-5H2,1H3,(H,19,20)
InChIKeyITTSHBXHIIEYQQ-UHFFFAOYSA-N
XLogP4.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.08
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide?
The IUPAC name of 4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide (CID 129071381) is 4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide?
The canonical SMILES for 4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide is Cc1cc(Br)cc(I)c1C(=O)NC1CCCCC1(F)F.
What is the InChIKey of 4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide?
The InChIKey is ITTSHBXHIIEYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2INO/c1-8-6-9(15)7-10(18)12(8)13(20)19-11-4-2-3-5-14(11,16)17/h6-7,11H,2-5H2,1H3,(H,19,20).
What are the key properties of 4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide?
4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide has a molecular weight of 458.08 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide is sourced from PubChem (CID 129071381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).