methyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate

C10H7F4NO4 — CID 164549916

IUPACmethyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)(F)F)cc1F
InChIInChI=1S/C10H7F4NO4/c1-19-9(16)3-5-2-8(15(17)18)6(4-7(5)11)10(12,13)14/h2,4H,3H2,1H3
InChIKeyBXJVDDCGPSJWTM-UHFFFAOYSA-N
MW281.16 g/mol
LogP2.47
Rot. Bonds3

About methyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate

methyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate (PubChem CID 164549916) has the molecular formula C10H7F4NO4 and a molecular weight of 281.16 g/mol. Its IUPAC name is methyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate
PubChem CID164549916
Molecular FormulaC10H7F4NO4
Molecular Weight281.16 g/mol
Exact Mass281.03
IUPAC Namemethyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)Cc1cc([N+](=O)[O-])c(C(F)(F)F)cc1F
InChIInChI=1S/C10H7F4NO4/c1-19-9(16)3-5-2-8(15(17)18)6(4-7(5)11)10(12,13)14/h2,4H,3H2,1H3
InChIKeyBXJVDDCGPSJWTM-UHFFFAOYSA-N
XLogP2.47
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.16
LogP ≤ 52.47
H-Bond Donors ≤ 50
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

3-Nitrophenylacetic acid
CID 15876
(2-Nitro-4-trifluorobenzyl)acetic acid
CID 74433
2-(2-Methyl-3-nitrophenyl)acetic acid
CID 13530897
Dimethyl 2-allyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate
CID 3763440
Dimethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]malonate
CID 3842161
Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 2775353
2-(4-Isobutyl-3-nitro-phenyl)-propionic acid
CID 14257676
Methyl 2-(3-nitrophenyl)acetate
CID 526967
2-(2-Fluoro-5-nitrophenyl)acetic acid
CID 849359
2-(4-Methyl-3-nitrophenyl)acetic acid
CID 18186407
Methyl 2-(4-fluoro-3-nitrophenyl)acetate
CID 22742120
Methyl 3-(4-fluoro-3-nitrophenyl)propanoate
CID 58834586

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate (CID 164549916) is methyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate is COC(=O)Cc1cc([N+](=O)[O-])c(C(F)(F)F)cc1F.
What is the InChIKey of methyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is BXJVDDCGPSJWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4NO4/c1-19-9(16)3-5-2-8(15(17)18)6(4-7(5)11)10(12,13)14/h2,4H,3H2,1H3.
What are the key properties of methyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate?
methyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 281.16 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-5-nitro-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 164549916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).