(2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal

C12H12F3NO3 — CID 11659121

IUPAC(2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal
SMILESC[C@@H](C=O)[C@H](C[N+](=O)[O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-8(7-17)10(6-16(18)19)9-4-2-3-5-11(9)12(13,14)15/h2-5,7-8,10H,6H2,1H3/t8-,10-/m0/s1
InChIKeySJLIOGSUMZGEHC-WPRPVWTQSA-N
MW275.23 g/mol
LogP2.90
Rot. Bonds5

About (2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal

(2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal (PubChem CID 11659121) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is (2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal.

Molecular Properties

Compound Name(2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal
PubChem CID11659121
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name(2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal
SMILESC[C@@H](C=O)[C@H](C[N+](=O)[O-])c1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO3/c1-8(7-17)10(6-16(18)19)9-4-2-3-5-11(9)12(13,14)15/h2-5,7-8,10H,6H2,1H3/t8-,10-/m0/s1
InChIKeySJLIOGSUMZGEHC-WPRPVWTQSA-N
XLogP2.90
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal?
The IUPAC name of (2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal (CID 11659121) is (2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal.
What is the SMILES notation for (2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal?
The canonical SMILES for (2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal is C[C@@H](C=O)[C@H](C[N+](=O)[O-])c1ccccc1C(F)(F)F.
What is the InChIKey of (2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal?
The InChIKey is SJLIOGSUMZGEHC-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-8(7-17)10(6-16(18)19)9-4-2-3-5-11(9)12(13,14)15/h2-5,7-8,10H,6H2,1H3/t8-,10-/m0/s1.
What are the key properties of (2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal?
(2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal has a molecular weight of 275.23 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal is sourced from PubChem (CID 11659121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).