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

C15H18F3NO5 — CID 124677183

IUPAC(2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal
SMILESCOC(OC)[C@H](C[N+](=O)[O-])[C@H](C=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO5/c1-23-14(24-2)13(8-19(21)22)11(9-20)6-10-4-3-5-12(7-10)15(16,17)18/h3-5,7,9,11,13-14H,6,8H2,1-2H3/t11-,13+/m0/s1
InChIKeyRHGZZTIVQPFZMP-WCQYABFASA-N
MW349.31 g/mol
LogP2.57
Rot. Bonds9

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

(2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal (PubChem CID 124677183) has the molecular formula C15H18F3NO5 and a molecular weight of 349.31 g/mol. Its IUPAC name is (2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal.

Molecular Properties

Compound Name(2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal
PubChem CID124677183
Molecular FormulaC15H18F3NO5
Molecular Weight349.31 g/mol
Exact Mass349.11
IUPAC Name(2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal
SMILESCOC(OC)[C@H](C[N+](=O)[O-])[C@H](C=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3NO5/c1-23-14(24-2)13(8-19(21)22)11(9-20)6-10-4-3-5-12(7-10)15(16,17)18/h3-5,7,9,11,13-14H,6,8H2,1-2H3/t11-,13+/m0/s1
InChIKeyRHGZZTIVQPFZMP-WCQYABFASA-N
XLogP2.57
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal?
The IUPAC name of (2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal (CID 124677183) is (2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal.
What is the SMILES notation for (2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal?
The canonical SMILES for (2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal is COC(OC)[C@H](C[N+](=O)[O-])[C@H](C=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal?
The InChIKey is RHGZZTIVQPFZMP-WCQYABFASA-N. The full InChI is InChI=1S/C15H18F3NO5/c1-23-14(24-2)13(8-19(21)22)11(9-20)6-10-4-3-5-12(7-10)15(16,17)18/h3-5,7,9,11,13-14H,6,8H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal?
(2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal has a molecular weight of 349.31 g/mol, XLogP of 2.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4,4-dimethoxy-3-(nitromethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]butanal is sourced from PubChem (CID 124677183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).