4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile

C9H6ClF2N3O3 — CID 147399570

IUPAC4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(N)c(Cl)c1OCC(F)F
InChIInChI=1S/C9H6ClF2N3O3/c10-7-8(14)5(15(16)17)1-4(2-13)9(7)18-3-6(11)12/h1,6H,3,14H2
InChIKeyDOMDJKDSRHTYGS-UHFFFAOYSA-N
MW277.61 g/mol
LogP2.35
Rot. Bonds4

About 4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile

4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile (PubChem CID 147399570) has the molecular formula C9H6ClF2N3O3 and a molecular weight of 277.61 g/mol. Its IUPAC name is 4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
PubChem CID147399570
Molecular FormulaC9H6ClF2N3O3
Molecular Weight277.61 g/mol
Exact Mass277.01
IUPAC Name4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(N)c(Cl)c1OCC(F)F
InChIInChI=1S/C9H6ClF2N3O3/c10-7-8(14)5(15(16)17)1-4(2-13)9(7)18-3-6(11)12/h1,6H,3,14H2
InChIKeyDOMDJKDSRHTYGS-UHFFFAOYSA-N
XLogP2.35
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.61
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-nitronaphthalene-1-carbonitrile
CID 14678709
4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline
CID 147350893
2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
CID 82003857
5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438
2-chloro-4-(2-methylpropoxy)-5-nitrobenzonitrile
CID 112756923
2-chloro-5-(difluoromethoxy)-3-nitrobenzonitrile
CID 19779377
4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
4-amino-2-methylsulfanyl-5-nitrobenzonitrile
CID 140869633
2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene
CID 155920723
4-amino-7-chloro-6-nitroquinoline-3-carbonitrile
CID 174425555
4-amino-2-bromo-5-nitrobenzonitrile
CID 121229215
4-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015854

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile?
The IUPAC name of 4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile (CID 147399570) is 4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile.
What is the SMILES notation for 4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile?
The canonical SMILES for 4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])c(N)c(Cl)c1OCC(F)F.
What is the InChIKey of 4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile?
The InChIKey is DOMDJKDSRHTYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2N3O3/c10-7-8(14)5(15(16)17)1-4(2-13)9(7)18-3-6(11)12/h1,6H,3,14H2.
What are the key properties of 4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile?
4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile has a molecular weight of 277.61 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-2-(2,2-difluoroethoxy)-5-nitrobenzonitrile is sourced from PubChem (CID 147399570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).