azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid

C8H7ClF2N2O4 — CID 174219269

IUPACazane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid
SMILESN.O=C(O)C(F)(F)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H4ClF2NO4.H3N/c9-6-4(8(10,11)7(13)14)2-1-3-5(6)12(15)16;/h1-3H,(H,13,14);1H3
InChIKeyCUIHVQWLWJBFFL-UHFFFAOYSA-N
MW268.60 g/mol
LogP2.59
Rot. Bonds3

About azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid

azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid (PubChem CID 174219269) has the molecular formula C8H7ClF2N2O4 and a molecular weight of 268.60 g/mol. Its IUPAC name is azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Nameazane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid
PubChem CID174219269
Molecular FormulaC8H7ClF2N2O4
Molecular Weight268.60 g/mol
Exact Mass268.01
IUPAC Nameazane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid
SMILESN.O=C(O)C(F)(F)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H4ClF2NO4.H3N/c9-6-4(8(10,11)7(13)14)2-1-3-5(6)12(15)16;/h1-3H,(H,13,14);1H3
InChIKeyCUIHVQWLWJBFFL-UHFFFAOYSA-N
XLogP2.59
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.60
LogP ≤ 52.59
H-Bond Donors ≤ 52
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-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-difluoroacetic acid
CID 171591321
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
2-chloro-1-(18F)fluoro-3-nitrobenzene
CID 151209633
2-chloro-1-(difluoromethyl)-3-nitrobenzene
CID 71239400
2-chloro-6-nitrobenzoic acid
CID 170923318
2-chloro-3-nitrobenzoyl bromide
CID 139677086
1,2-dichloro-3-[2-nitro-6-(trifluoromethyl)phenyl]benzene
CID 118995063
4-chloro-3-nitro-5-(trifluoromethyl)benzoic acid
CID 22137841
(2-chloro-3-nitrophenyl)-trifluoroboranuide
CID 167720613
2-nitroaniline;2,2,2-trifluoroacetic acid
CID 141456487
2-[2-(2-chloro-3-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 114270039
1-bromo-2-chloro-3-nitrobenzene
CID 22736053

Frequently Asked Questions

What is the IUPAC name of azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid?
The IUPAC name of azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid (CID 174219269) is azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid?
The canonical SMILES for azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid is N.O=C(O)C(F)(F)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid?
The InChIKey is CUIHVQWLWJBFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO4.H3N/c9-6-4(8(10,11)7(13)14)2-1-3-5(6)12(15)16;/h1-3H,(H,13,14);1H3.
What are the key properties of azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid?
azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid has a molecular weight of 268.60 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-(2-chloro-3-nitrophenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 174219269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).