2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal

C14H20FNO2 — CID 139482128

IUPAC2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal
SMILESCc1cc(F)ccc1[C@@H](C)[C@@H](C)OCC(N)C=O
InChIInChI=1S/C14H20FNO2/c1-9-6-12(15)4-5-14(9)10(2)11(3)18-8-13(16)7-17/h4-7,10-11,13H,8,16H2,1-3H3/t10-,11+,13?/m0/s1
InChIKeyIELFMORWEVKJDS-VUDPYIQVSA-N
MW253.32 g/mol
LogP2.17
Rot. Bonds6

About 2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal

2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal (PubChem CID 139482128) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal.

Molecular Properties

Compound Name2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal
PubChem CID139482128
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal
SMILESCc1cc(F)ccc1[C@@H](C)[C@@H](C)OCC(N)C=O
InChIInChI=1S/C14H20FNO2/c1-9-6-12(15)4-5-14(9)10(2)11(3)18-8-13(16)7-17/h4-7,10-11,13H,8,16H2,1-3H3/t10-,11+,13?/m0/s1
InChIKeyIELFMORWEVKJDS-VUDPYIQVSA-N
XLogP2.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal?
The IUPAC name of 2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal (CID 139482128) is 2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal.
What is the SMILES notation for 2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal?
The canonical SMILES for 2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal is Cc1cc(F)ccc1[C@@H](C)[C@@H](C)OCC(N)C=O.
What is the InChIKey of 2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal?
The InChIKey is IELFMORWEVKJDS-VUDPYIQVSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9-6-12(15)4-5-14(9)10(2)11(3)18-8-13(16)7-17/h4-7,10-11,13H,8,16H2,1-3H3/t10-,11+,13?/m0/s1.
What are the key properties of 2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal?
2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal has a molecular weight of 253.32 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2R,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl]oxypropanal is sourced from PubChem (CID 139482128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).