(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal

C12H16FNO2 — CID 118182183

IUPAC(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal
SMILESN[C@H](C=O)Cc1ccc(OCCCF)cc1
InChIInChI=1S/C12H16FNO2/c13-6-1-7-16-12-4-2-10(3-5-12)8-11(14)9-15/h2-5,9,11H,1,6-8,14H2/t11-/m0/s1
InChIKeySLSXYXSXFLRJRE-NSHDSACASA-N
MW225.26 g/mol
LogP1.49
Rot. Bonds7

About (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal

(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal (PubChem CID 118182183) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal
PubChem CID118182183
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal
SMILESN[C@H](C=O)Cc1ccc(OCCCF)cc1
InChIInChI=1S/C12H16FNO2/c13-6-1-7-16-12-4-2-10(3-5-12)8-11(14)9-15/h2-5,9,11H,1,6-8,14H2/t11-/m0/s1
InChIKeySLSXYXSXFLRJRE-NSHDSACASA-N
XLogP1.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
CID 118157791
1-[4-(3-fluoropropoxy)phenyl]propan-2-ol
CID 115495812
(2S)-2-amino-3-(4-but-2-ynoxyphenyl)propanal;methoxymethane
CID 144573581
2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid
CID 70675127
3-[4-(3-fluoropropoxy)phenyl]propan-1-amine
CID 53434413
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
(1R)-1-[4-(3-fluoropropoxy)phenyl]ethanamine
CID 78960972
(2S)-1-[4-(4-fluorobutoxy)phenyl]-3-pyrrolidin-1-ylpropan-2-amine
CID 70228716
(2R)-1-[4-(3-aminopropoxy)phenyl]propan-2-amine
CID 57215719
2-amino-3-(4-ethenylphenyl)propanal;methane
CID 145160509
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
2-[4-(2-methylpropyl)phenoxy]ethanamine
CID 96670599

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal?
The IUPAC name of (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal (CID 118182183) is (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal.
What is the SMILES notation for (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal?
The canonical SMILES for (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal is N[C@H](C=O)Cc1ccc(OCCCF)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal?
The InChIKey is SLSXYXSXFLRJRE-NSHDSACASA-N. The full InChI is InChI=1S/C12H16FNO2/c13-6-1-7-16-12-4-2-10(3-5-12)8-11(14)9-15/h2-5,9,11H,1,6-8,14H2/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal?
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal has a molecular weight of 225.26 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanal is sourced from PubChem (CID 118182183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).