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

C12H12F3NO3 — CID 101476861

IUPAC(2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal
SMILESC[C@H](C=O)[C@@H](C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO3/c1-8(7-17)11(6-16(18)19)9-2-4-10(5-3-9)12(13,14)15/h2-5,7-8,11H,6H2,1H3/t8-,11-/m1/s1
InChIKeyZPMFDWLQSRWXIX-LDYMZIIASA-N
MW275.23 g/mol
LogP2.90
Rot. Bonds5

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

(2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal (PubChem CID 101476861) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is (2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal.

Molecular Properties

Compound Name(2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal
PubChem CID101476861
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name(2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal
SMILESC[C@H](C=O)[C@@H](C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H12F3NO3/c1-8(7-17)11(6-16(18)19)9-2-4-10(5-3-9)12(13,14)15/h2-5,7-8,11H,6H2,1H3/t8-,11-/m1/s1
InChIKeyZPMFDWLQSRWXIX-LDYMZIIASA-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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Related Compounds

(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
(2R,3S)-2-methyl-4-nitro-3-phenylbutanal;yttrium
CID 134950576
(2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal
CID 11659121
methyl (2S,3S)-2-(benzhydrylideneamino)-4-nitro-3-[4-(trifluoromethyl)phenyl]butanoate
CID 102488145
1-methyl-3-[2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]indole
CID 11974692
(5R)-6-nitro-1-phenyl-5-[4-(trifluoromethyl)phenyl]hexane-1,3-dione
CID 132837344
2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane
CID 145052147
1-(2,5-dimethylhexan-3-yl)-4-(trifluoromethyl)benzene
CID 144748476
2-nitro-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 22285871
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde
CID 173373397
2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 68646447

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal?
The IUPAC name of (2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal (CID 101476861) is (2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal.
What is the SMILES notation for (2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal?
The canonical SMILES for (2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal is C[C@H](C=O)[C@@H](C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal?
The InChIKey is ZPMFDWLQSRWXIX-LDYMZIIASA-N. The full InChI is InChI=1S/C12H12F3NO3/c1-8(7-17)11(6-16(18)19)9-2-4-10(5-3-9)12(13,14)15/h2-5,7-8,11H,6H2,1H3/t8-,11-/m1/s1.
What are the key properties of (2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal?
(2S,3R)-2-methyl-4-nitro-3-[4-(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 (2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal is sourced from PubChem (CID 101476861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).