2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde

C8H3F4NO3 — CID 171015249

IUPAC2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])c(C(F)(F)F)cc1F
InChIInChI=1S/C8H3F4NO3/c9-6-2-5(8(10,11)12)7(13(15)16)1-4(6)3-14/h1-3H
InChIKeyJOTJOXLXXUQXSA-UHFFFAOYSA-N
MW237.11 g/mol
LogP2.57
Rot. Bonds2

About 2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde

2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde (PubChem CID 171015249) has the molecular formula C8H3F4NO3 and a molecular weight of 237.11 g/mol. Its IUPAC name is 2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde
PubChem CID171015249
Molecular FormulaC8H3F4NO3
Molecular Weight237.11 g/mol
Exact Mass237.00
IUPAC Name2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])c(C(F)(F)F)cc1F
InChIInChI=1S/C8H3F4NO3/c9-6-2-5(8(10,11)12)7(13(15)16)1-4(6)3-14/h1-3H
InChIKeyJOTJOXLXXUQXSA-UHFFFAOYSA-N
XLogP2.57
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.11
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
CID 134615299
5-amino-2-fluoro-4-(trifluoromethyl)benzaldehyde
CID 131075471
2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde
CID 171015020
2-fluoro-5-nitro-4-pyrrolidin-1-ylbenzaldehyde
CID 118226277
4-fluoro-5-nitro-2-(trifluoromethyl)aniline
CID 131316760
2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde
CID 118226374
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
4-amino-2-fluoro-5-(trifluoromethyl)benzaldehyde
CID 118846166
4-[2-fluoro-3-(trifluoromethyl)phenyl]-2-nitrobenzaldehyde
CID 176730070
(E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000296
[4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine
CID 171015761
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde (CID 171015249) is 2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde is O=Cc1cc([N+](=O)[O-])c(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde?
The InChIKey is JOTJOXLXXUQXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F4NO3/c9-6-2-5(8(10,11)12)7(13(15)16)1-4(6)3-14/h1-3H.
What are the key properties of 2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde?
2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde has a molecular weight of 237.11 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171015249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).