2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide

C16H20F2N2O3S — CID 124885342

IUPAC2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide
SMILESCCS[C@H]1CCC[C@H](NC(=O)Cc2c(F)cc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C16H20F2N2O3S/c1-2-24-12-5-3-4-10(6-12)19-16(21)9-13-14(17)7-11(20(22)23)8-15(13)18/h7-8,10,12H,2-6,9H2,1H3,(H,19,21)/t10-,12-/m0/s1
InChIKeyBDMMQOYHBCPOGP-JQWIXIFHSA-N
MW358.41 g/mol
LogP3.60
Rot. Bonds6

About 2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide

2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide (PubChem CID 124885342) has the molecular formula C16H20F2N2O3S and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide
PubChem CID124885342
Molecular FormulaC16H20F2N2O3S
Molecular Weight358.41 g/mol
Exact Mass358.12
IUPAC Name2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide
SMILESCCS[C@H]1CCC[C@H](NC(=O)Cc2c(F)cc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C16H20F2N2O3S/c1-2-24-12-5-3-4-10(6-12)19-16(21)9-13-14(17)7-11(20(22)23)8-15(13)18/h7-8,10,12H,2-6,9H2,1H3,(H,19,21)/t10-,12-/m0/s1
InChIKeyBDMMQOYHBCPOGP-JQWIXIFHSA-N
XLogP3.60
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-N-(3-methylsulfanylcyclohexyl)-4-nitroaniline
CID 103828636
3-(2-aminophenyl)-N-(3-ethylsulfanylcyclohexyl)propanamide;hydrochloride
CID 120611790
N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine
CID 113244226
N-[(1S,3S)-3-ethylsulfanylcyclopentyl]-2-(3-hydroxyphenyl)acetamide
CID 95990381
4-chloro-N-(3-ethylsulfanylcyclopentyl)-3-nitrobenzamide
CID 103714414
6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine
CID 103888843
3-ethylsulfanyl-N-[1-(4-nitrophenyl)ethyl]cyclopentan-1-amine
CID 103734615
2-amino-N-(3-ethylsulfanylcyclohexyl)benzamide
CID 119945966
2-amino-N-(3-ethylsulfanylcyclohexyl)benzamide;hydrochloride
CID 119945965
N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline
CID 107302339
N-(3-ethylsulfanylcyclopentyl)-2-fluorobenzamide
CID 103709498
2-fluoro-N-(3-methylcyclohexyl)-5-nitrobenzamide
CID 43377638

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide?
The IUPAC name of 2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide (CID 124885342) is 2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide.
What is the SMILES notation for 2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide?
The canonical SMILES for 2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide is CCS[C@H]1CCC[C@H](NC(=O)Cc2c(F)cc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of 2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide?
The InChIKey is BDMMQOYHBCPOGP-JQWIXIFHSA-N. The full InChI is InChI=1S/C16H20F2N2O3S/c1-2-24-12-5-3-4-10(6-12)19-16(21)9-13-14(17)7-11(20(22)23)8-15(13)18/h7-8,10,12H,2-6,9H2,1H3,(H,19,21)/t10-,12-/m0/s1.
What are the key properties of 2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide?
2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide has a molecular weight of 358.41 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-nitrophenyl)-N-[(1S,3S)-3-ethylsulfanylcyclohexyl]acetamide is sourced from PubChem (CID 124885342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).