3-(1-fluoroethyl)-4-nitrobenzoic acid

C9H8FNO4 — CID 174733144

IUPAC3-(1-fluoroethyl)-4-nitrobenzoic acid
SMILESCC(F)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO4/c1-5(10)7-4-6(9(12)13)2-3-8(7)11(14)15/h2-5H,1H3,(H,12,13)
InChIKeyUBRBZFGFAIHVLF-UHFFFAOYSA-N
MW213.16 g/mol
LogP2.32
Rot. Bonds3

About 3-(1-fluoroethyl)-4-nitrobenzoic acid

3-(1-fluoroethyl)-4-nitrobenzoic acid (PubChem CID 174733144) has the molecular formula C9H8FNO4 and a molecular weight of 213.16 g/mol. Its IUPAC name is 3-(1-fluoroethyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(1-fluoroethyl)-4-nitrobenzoic acid
PubChem CID174733144
Molecular FormulaC9H8FNO4
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name3-(1-fluoroethyl)-4-nitrobenzoic acid
SMILESCC(F)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO4/c1-5(10)7-4-6(9(12)13)2-3-8(7)11(14)15/h2-5H,1H3,(H,12,13)
InChIKeyUBRBZFGFAIHVLF-UHFFFAOYSA-N
XLogP2.32
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 52.32
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

3-(1,3-dioxopropan-2-yl)-4-nitrobenzoic acid
CID 2736544
4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid
CID 66583801
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128
3-tert-butyl-4-nitrobenzoic acid
CID 131376694
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-(butan-2-ylamino)-4-nitrobenzoic acid
CID 82783806
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
4-(2,2-dimethylhydrazinyl)-3-nitrobenzoic acid
CID 83015837
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273
3-(3-amino-2-methyl-3-oxopropoxy)-4-nitrobenzoic acid
CID 55041397
4-nitro-3-(4-propan-2-ylanilino)benzoic acid
CID 155290351
3-(4-fluorophenyl)-4-nitrobenzoic acid
CID 46313085

Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoroethyl)-4-nitrobenzoic acid?
The IUPAC name of 3-(1-fluoroethyl)-4-nitrobenzoic acid (CID 174733144) is 3-(1-fluoroethyl)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(1-fluoroethyl)-4-nitrobenzoic acid?
The canonical SMILES for 3-(1-fluoroethyl)-4-nitrobenzoic acid is CC(F)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(1-fluoroethyl)-4-nitrobenzoic acid?
The InChIKey is UBRBZFGFAIHVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4/c1-5(10)7-4-6(9(12)13)2-3-8(7)11(14)15/h2-5H,1H3,(H,12,13).
What are the key properties of 3-(1-fluoroethyl)-4-nitrobenzoic acid?
3-(1-fluoroethyl)-4-nitrobenzoic acid has a molecular weight of 213.16 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethyl)-4-nitrobenzoic acid is sourced from PubChem (CID 174733144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).