2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid

C18H17F2NO6 — CID 158047916

IUPAC2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid
SMILESCc1cc(F)c([N+](=O)[O-])cc1CC(=O)O.Cc1cc(F)ccc1CC(=O)O
InChIInChI=1S/C9H8FNO4.C9H9FO2/c1-5-2-7(10)8(11(14)15)3-6(5)4-9(12)13;1-6-4-8(10)3-2-7(6)5-9(11)12/h2-3H,4H2,1H3,(H,12,13);2-4H,5H2,1H3,(H,11,12)
InChIKeyFJDGASWNKFLRPS-UHFFFAOYSA-N
MW381.33 g/mol
LogP3.43
Rot. Bonds5

About 2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid

2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid (PubChem CID 158047916) has the molecular formula C18H17F2NO6 and a molecular weight of 381.33 g/mol. Its IUPAC name is 2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid
PubChem CID158047916
Molecular FormulaC18H17F2NO6
Molecular Weight381.33 g/mol
Exact Mass381.10
IUPAC Name2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid
SMILESCc1cc(F)c([N+](=O)[O-])cc1CC(=O)O.Cc1cc(F)ccc1CC(=O)O
InChIInChI=1S/C9H8FNO4.C9H9FO2/c1-5-2-7(10)8(11(14)15)3-6(5)4-9(12)13;1-6-4-8(10)3-2-7(6)5-9(11)12/h2-3H,4H2,1H3,(H,12,13);2-4H,5H2,1H3,(H,11,12)
InChIKeyFJDGASWNKFLRPS-UHFFFAOYSA-N
XLogP3.43
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 53.43
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-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid
CID 171010475
1,1-difluoro-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347353
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene
CID 131145740
(4-fluoro-2-methyl-5-nitrophenyl)-phenylmethanone
CID 163843120
2-(4-fluoro-2-methylphenyl)-1-phenylethanone
CID 114347156
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
[4-[(4-fluoro-2-methylphenyl)methoxy]-3-nitrophenyl]methanol
CID 114346258
2-[5-(bromomethyl)-4-methyl-2-nitrophenyl]acetic acid
CID 171012046
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid?
The IUPAC name of 2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid (CID 158047916) is 2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid.
What is the SMILES notation for 2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid?
The canonical SMILES for 2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid is Cc1cc(F)c([N+](=O)[O-])cc1CC(=O)O.Cc1cc(F)ccc1CC(=O)O.
What is the InChIKey of 2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid?
The InChIKey is FJDGASWNKFLRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4.C9H9FO2/c1-5-2-7(10)8(11(14)15)3-6(5)4-9(12)13;1-6-4-8(10)3-2-7(6)5-9(11)12/h2-3H,4H2,1H3,(H,12,13);2-4H,5H2,1H3,(H,11,12).
What are the key properties of 2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid?
2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid has a molecular weight of 381.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid is sourced from PubChem (CID 158047916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).