2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide

C16H21BrClNO2 — CID 11919791

IUPAC2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C16H21BrClNO2/c1-10-4-3-5-14(11(10)2)19-16(20)9-21-15-7-6-12(18)8-13(15)17/h6-8,10-11,14H,3-5,9H2,1-2H3,(H,19,20)/t10-,11-,14+/m1/s1
InChIKeyJTKHRSAXFQQAQD-GYSYKLTISA-N
MW374.71 g/mol
LogP4.42
Rot. Bonds4

About 2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide

2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 11919791) has the molecular formula C16H21BrClNO2 and a molecular weight of 374.71 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
PubChem CID11919791
Molecular FormulaC16H21BrClNO2
Molecular Weight374.71 g/mol
Exact Mass373.04
IUPAC Name2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C16H21BrClNO2/c1-10-4-3-5-14(11(10)2)19-16(20)9-21-15-7-6-12(18)8-13(15)17/h6-8,10-11,14H,3-5,9H2,1-2H3,(H,19,20)/t10-,11-,14+/m1/s1
InChIKeyJTKHRSAXFQQAQD-GYSYKLTISA-N
XLogP4.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.71
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide with MolForge

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Related Compounds

5-chloro-2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]benzamide
CID 9362464
5-chloro-2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]benzamide
CID 11939659
2-(4-chloro-2-nitrophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11920384
2-(3-chloro-4-fluorophenoxy)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11914731
2-(2,3-dichlorophenoxy)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11915896
2-(3,5-dichlorophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11906049
2-(2-chloro-4-nitrophenoxy)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11907226
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2435807
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
CID 11917062
2-(4-chloro-3-methylphenoxy)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11916036
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 11930384
methyl 4-[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethoxy]-3-methoxybenzoate
CID 11923909

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide (CID 11919791) is 2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is JTKHRSAXFQQAQD-GYSYKLTISA-N. The full InChI is InChI=1S/C16H21BrClNO2/c1-10-4-3-5-14(11(10)2)19-16(20)9-21-15-7-6-12(18)8-13(15)17/h6-8,10-11,14H,3-5,9H2,1-2H3,(H,19,20)/t10-,11-,14+/m1/s1.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide?
2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 374.71 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 11919791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).