3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile

C16H19F2N3O3 — CID 170720985

IUPAC3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile
SMILESCCOC1CCC(F)(F)C(CNc2cc(C#N)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H19F2N3O3/c1-2-24-13-5-6-16(17,18)12(8-13)10-20-14-7-11(9-19)3-4-15(14)21(22)23/h3-4,7,12-13,20H,2,5-6,8,10H2,1H3
InChIKeySNZQYAIUDJAVHM-UHFFFAOYSA-N
MW339.34 g/mol
LogP3.72
Rot. Bonds6

About 3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile

3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile (PubChem CID 170720985) has the molecular formula C16H19F2N3O3 and a molecular weight of 339.34 g/mol. Its IUPAC name is 3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile
PubChem CID170720985
Molecular FormulaC16H19F2N3O3
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC Name3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile
SMILESCCOC1CCC(F)(F)C(CNc2cc(C#N)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H19F2N3O3/c1-2-24-13-5-6-16(17,18)12(8-13)10-20-14-7-11(9-19)3-4-15(14)21(22)23/h3-4,7,12-13,20H,2,5-6,8,10H2,1H3
InChIKeySNZQYAIUDJAVHM-UHFFFAOYSA-N
XLogP3.72
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-nitro-3-(propylamino)benzonitrile
CID 115763494
ethyl 2-(5-cyano-2-nitroanilino)acetate
CID 104713478
3-[(1-hydroxy-4-methylcyclohexyl)methylamino]-4-nitrobenzonitrile
CID 104713732
dipotassium;3-[[(12R)-7,10-dioxadispiro[2.2.46.23]dodecan-12-yl]methylamino]-4-nitrobenzonitrile;carbonate
CID 175983272
4-[(4-ethylcyclohexyl)methylamino]-3-nitrobenzonitrile
CID 63540842
4-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-3-nitrobenzonitrile
CID 78997053
3-[(1-methylpiperidin-3-yl)methylamino]-4-nitrobenzonitrile
CID 104713599
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile
CID 66195148
3-[(3-methoxyoxolan-3-yl)methylamino]-4-nitrobenzonitrile
CID 104762754
3-nitro-4-(thian-4-ylmethylamino)benzonitrile
CID 115625273
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile?
The IUPAC name of 3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile (CID 170720985) is 3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile is CCOC1CCC(F)(F)C(CNc2cc(C#N)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile?
The InChIKey is SNZQYAIUDJAVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O3/c1-2-24-13-5-6-16(17,18)12(8-13)10-20-14-7-11(9-19)3-4-15(14)21(22)23/h3-4,7,12-13,20H,2,5-6,8,10H2,1H3.
What are the key properties of 3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile?
3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile has a molecular weight of 339.34 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethoxy-2,2-difluorocyclohexyl)methylamino]-4-nitrobenzonitrile is sourced from PubChem (CID 170720985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).