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

C8H7ClF2N2O4 — CID 174219264

IUPACazane;2-(3-chloro-2-nitrophenyl)-2,2-difluoroacetic acid
SMILESN.O=C(O)C(F)(F)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H4ClF2NO4.H3N/c9-5-3-1-2-4(6(5)12(15)16)8(10,11)7(13)14;/h1-3H,(H,13,14);1H3
InChIKeyHYUAOPKXTRASPG-UHFFFAOYSA-N
MW268.60 g/mol
LogP2.59
Rot. Bonds3

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

azane;2-(3-chloro-2-nitrophenyl)-2,2-difluoroacetic acid (PubChem CID 174219264) has the molecular formula C8H7ClF2N2O4 and a molecular weight of 268.60 g/mol. Its IUPAC name is azane;2-(3-chloro-2-nitrophenyl)-2,2-difluoroacetic acid.

Molecular Properties

Compound Nameazane;2-(3-chloro-2-nitrophenyl)-2,2-difluoroacetic acid
PubChem CID174219264
Molecular FormulaC8H7ClF2N2O4
Molecular Weight268.60 g/mol
Exact Mass268.01
IUPAC Nameazane;2-(3-chloro-2-nitrophenyl)-2,2-difluoroacetic acid
SMILESN.O=C(O)C(F)(F)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C8H4ClF2NO4.H3N/c9-5-3-1-2-4(6(5)12(15)16)8(10,11)7(13)14;/h1-3H,(H,13,14);1H3
InChIKeyHYUAOPKXTRASPG-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

4-Chloro-2-nitrobenzeneacetic acid
CID 271552
2-(5-Chloro-2-nitrophenyl)acetic acid
CID 597995
2-(3-Chloro-4-nitrophenyl)acetic acid
CID 10082012
3-Chloro-2-nitrophenylacetic acid
CID 12008815
2-(3-Fluoro-2-nitrophenyl)acetic acid
CID 24824213
(2-Chloro-6-nitrophenyl)acetic acid
CID 271550
2-(4-Chloro-5-fluoro-2-nitrophenyl)acetic acid
CID 86767882
Methyl 5-chloro-2-nitrobenzeneacetate
CID 13265167
Methyl 2-(3-chloro-2-nitrophenyl)acetate
CID 13507913
Dimethyl 2-(3-chloro-2-nitrophenyl)propanedioate
CID 70162891
5'-Chloro-2'-nitro-4-trifluoromethyl-alpha-phenylcinnamic acid
CID 5370433
3',5'-Dichloro-2'-nitro-4-trifluoromethyl-alpha-phenylcinnamic acid
CID 5372898

Frequently Asked Questions

What is the IUPAC name of azane;2-(3-chloro-2-nitrophenyl)-2,2-difluoroacetic acid?
The IUPAC name of azane;2-(3-chloro-2-nitrophenyl)-2,2-difluoroacetic acid (CID 174219264) is azane;2-(3-chloro-2-nitrophenyl)-2,2-difluoroacetic acid.
What is the SMILES notation for azane;2-(3-chloro-2-nitrophenyl)-2,2-difluoroacetic acid?
The canonical SMILES for azane;2-(3-chloro-2-nitrophenyl)-2,2-difluoroacetic acid is N.O=C(O)C(F)(F)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of azane;2-(3-chloro-2-nitrophenyl)-2,2-difluoroacetic acid?
The InChIKey is HYUAOPKXTRASPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO4.H3N/c9-5-3-1-2-4(6(5)12(15)16)8(10,11)7(13)14;/h1-3H,(H,13,14);1H3.
What are the key properties of azane;2-(3-chloro-2-nitrophenyl)-2,2-difluoroacetic acid?
azane;2-(3-chloro-2-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-(3-chloro-2-nitrophenyl)-2,2-difluoroacetic acid is sourced from PubChem (CID 174219264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).