2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid

C9H6F3NO4 — CID 70701202

IUPAC2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6F3NO4/c10-9(11,12)6-2-1-5(4-8(14)15)3-7(6)13(16)17/h1-3H,4H2,(H,14,15)
InChIKeyJNYXIDXDESMHBW-UHFFFAOYSA-N
MW249.14 g/mol
LogP2.24
Rot. Bonds3

About 2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid

2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 70701202) has the molecular formula C9H6F3NO4 and a molecular weight of 249.14 g/mol. Its IUPAC name is 2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID70701202
Molecular FormulaC9H6F3NO4
Molecular Weight249.14 g/mol
Exact Mass249.02
IUPAC Name2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6F3NO4/c10-9(11,12)6-2-1-5(4-8(14)15)3-7(6)13(16)17/h1-3H,4H2,(H,14,15)
InChIKeyJNYXIDXDESMHBW-UHFFFAOYSA-N
XLogP2.24
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
2-[3,4-bis(trifluoromethyl)phenyl]acetic acid
CID 88925374
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
CID 57367989
4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid
CID 91878660
2-[2-(2-methoxyethoxy)-5-nitro-4-(trifluoromethyl)phenyl]acetic acid
CID 164549839
4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene
CID 46311754
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
2-(4-bromo-3-fluoro-5-nitrophenyl)acetic acid
CID 118827340
2-[4-propan-2-yl-3-(trifluoromethyl)phenyl]acetic acid
CID 69474334
4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene
CID 71669510
2-[3-phenoxy-4-(trifluoromethyl)phenyl]acetic acid
CID 163778981

Frequently Asked Questions

What is the IUPAC name of 2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid (CID 70701202) is 2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid is O=C(O)Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is JNYXIDXDESMHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO4/c10-9(11,12)6-2-1-5(4-8(14)15)3-7(6)13(16)17/h1-3H,4H2,(H,14,15).
What are the key properties of 2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid?
2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 249.14 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 70701202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).