2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine

C19H21ClFNO2 — CID 58374420

IUPAC2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine
SMILESCC[C@@H](Cc1cc(C2OCCO2)c(F)cn1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C19H21ClFNO2/c1-3-13(14-4-5-17(20)12(2)8-14)9-15-10-16(18(21)11-22-15)19-23-6-7-24-19/h4-5,8,10-11,13,19H,3,6-7,9H2,1-2H3/t13-/m0/s1
InChIKeyDCFAAPPXHNRULC-ZDUSSCGKSA-N
MW349.83 g/mol
LogP4.96
Rot. Bonds5

About 2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine

2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine (PubChem CID 58374420) has the molecular formula C19H21ClFNO2 and a molecular weight of 349.83 g/mol. Its IUPAC name is 2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine.

Molecular Properties

Compound Name2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine
PubChem CID58374420
Molecular FormulaC19H21ClFNO2
Molecular Weight349.83 g/mol
Exact Mass349.12
IUPAC Name2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine
SMILESCC[C@@H](Cc1cc(C2OCCO2)c(F)cn1)c1ccc(Cl)c(C)c1
InChIInChI=1S/C19H21ClFNO2/c1-3-13(14-4-5-17(20)12(2)8-14)9-15-10-16(18(21)11-22-15)19-23-6-7-24-19/h4-5,8,10-11,13,19H,3,6-7,9H2,1-2H3/t13-/m0/s1
InChIKeyDCFAAPPXHNRULC-ZDUSSCGKSA-N
XLogP4.96
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine?
The IUPAC name of 2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine (CID 58374420) is 2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine.
What is the SMILES notation for 2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine?
The canonical SMILES for 2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine is CC[C@@H](Cc1cc(C2OCCO2)c(F)cn1)c1ccc(Cl)c(C)c1.
What is the InChIKey of 2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine?
The InChIKey is DCFAAPPXHNRULC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21ClFNO2/c1-3-13(14-4-5-17(20)12(2)8-14)9-15-10-16(18(21)11-22-15)19-23-6-7-24-19/h4-5,8,10-11,13,19H,3,6-7,9H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine?
2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine has a molecular weight of 349.83 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-chloro-3-methylphenyl)butyl]-4-(1,3-dioxolan-2-yl)-5-fluoropyridine is sourced from PubChem (CID 58374420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).