(3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal

C14H11F2NO — CID 90046541

IUPAC(3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal
SMILESO=CC[C@@H](c1ccc(F)cc1)c1ccncc1F
InChIInChI=1S/C14H11F2NO/c15-11-3-1-10(2-4-11)12(6-8-18)13-5-7-17-9-14(13)16/h1-5,7-9,12H,6H2/t12-/m0/s1
InChIKeyCGHPKPUMOLRWNR-LBPRGKRZSA-N
MW247.24 g/mol
LogP3.08
Rot. Bonds4

About (3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal

(3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal (PubChem CID 90046541) has the molecular formula C14H11F2NO and a molecular weight of 247.24 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal
PubChem CID90046541
Molecular FormulaC14H11F2NO
Molecular Weight247.24 g/mol
Exact Mass247.08
IUPAC Name(3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal
SMILESO=CC[C@@H](c1ccc(F)cc1)c1ccncc1F
InChIInChI=1S/C14H11F2NO/c15-11-3-1-10(2-4-11)12(6-8-18)13-5-7-17-9-14(13)16/h1-5,7-9,12H,6H2/t12-/m0/s1
InChIKeyCGHPKPUMOLRWNR-LBPRGKRZSA-N
XLogP3.08
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal?
The IUPAC name of (3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal (CID 90046541) is (3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal is O=CC[C@@H](c1ccc(F)cc1)c1ccncc1F.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal?
The InChIKey is CGHPKPUMOLRWNR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H11F2NO/c15-11-3-1-10(2-4-11)12(6-8-18)13-5-7-17-9-14(13)16/h1-5,7-9,12H,6H2/t12-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal?
(3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal has a molecular weight of 247.24 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-3-(3-fluoro-4-pyridinyl)propanal is sourced from PubChem (CID 90046541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).