3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine

C13H18ClFN2O — CID 113462387

IUPAC3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine
SMILESCC(F)(Cc1ccncc1Cl)CC1COCCN1
InChIInChI=1S/C13H18ClFN2O/c1-13(15,7-11-9-18-5-4-17-11)6-10-2-3-16-8-12(10)14/h2-3,8,11,17H,4-7,9H2,1H3
InChIKeyVTLKEHHPNAHGAN-UHFFFAOYSA-N
MW272.75 g/mol
LogP2.38
Rot. Bonds4

About 3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine

3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine (PubChem CID 113462387) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine.

Molecular Properties

Compound Name3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine
PubChem CID113462387
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine
SMILESCC(F)(Cc1ccncc1Cl)CC1COCCN1
InChIInChI=1S/C13H18ClFN2O/c1-13(15,7-11-9-18-5-4-17-11)6-10-2-3-16-8-12(10)14/h2-3,8,11,17H,4-7,9H2,1H3
InChIKeyVTLKEHHPNAHGAN-UHFFFAOYSA-N
XLogP2.38
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine?
The IUPAC name of 3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine (CID 113462387) is 3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine.
What is the SMILES notation for 3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine?
The canonical SMILES for 3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine is CC(F)(Cc1ccncc1Cl)CC1COCCN1.
What is the InChIKey of 3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine?
The InChIKey is VTLKEHHPNAHGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-13(15,7-11-9-18-5-4-17-11)6-10-2-3-16-8-12(10)14/h2-3,8,11,17H,4-7,9H2,1H3.
What are the key properties of 3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine?
3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine has a molecular weight of 272.75 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-pyridinyl)-2-fluoro-2-methylpropyl]morpholine is sourced from PubChem (CID 113462387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).