3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine

C18H20ClFN2O — CID 66752432

IUPAC3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
SMILESCc1cc(Cl)cc(C)c1OC(c1cncc(F)c1)[C@H]1CCNC1
InChIInChI=1S/C18H20ClFN2O/c1-11-5-15(19)6-12(2)17(11)23-18(13-3-4-21-8-13)14-7-16(20)10-22-9-14/h5-7,9-10,13,18,21H,3-4,8H2,1-2H3/t13-,18?/m0/s1
InChIKeyMVAQGZZIZFJNGT-FVRDMJKUSA-N
MW334.82 g/mol
LogP4.22
Rot. Bonds4

About 3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine

3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine (PubChem CID 66752432) has the molecular formula C18H20ClFN2O and a molecular weight of 334.82 g/mol. Its IUPAC name is 3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine.

Molecular Properties

Compound Name3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
PubChem CID66752432
Molecular FormulaC18H20ClFN2O
Molecular Weight334.82 g/mol
Exact Mass334.12
IUPAC Name3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
SMILESCc1cc(Cl)cc(C)c1OC(c1cncc(F)c1)[C@H]1CCNC1
InChIInChI=1S/C18H20ClFN2O/c1-11-5-15(19)6-12(2)17(11)23-18(13-3-4-21-8-13)14-7-16(20)10-22-9-14/h5-7,9-10,13,18,21H,3-4,8H2,1-2H3/t13-,18?/m0/s1
InChIKeyMVAQGZZIZFJNGT-FVRDMJKUSA-N
XLogP4.22
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.82
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-Chloro-4-fluoro-phenyl)-5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 44372042
2-[(1S)-1-(3-chlorophenyl)ethoxy]-3-methyl-4-(piperidin-4-yl)pyridine
CID 25263336
2-[(1R)-1-(3-chlorophenyl)ethoxy]-3-methyl-4-(piperidin-4-yl)pyridine
CID 25263337
2-[1-(3-Chlorophenyl)propoxy]-3-methyl-4-(piperidin-4-yl)pyridine
CID 25263338
2-[1-(3-Chlorophenyl)-2,2,2-trifluoroethoxy]-3-methyl-4-(piperidin-4-yl)pyridine
CID 25263339
2-Chloro-3-(3-methoxy-phenyl)-5-((R)-pyrrolidin-3-yloxy)-pyridine
CID 9861289
2-Chloro-3-phenyl-5-((R)-pyrrolidin-3-yloxy)-pyridine
CID 44266489
2-Chloro-3-(3-chloro-phenyl)-5-((R)-pyrrolidin-3-yloxy)-pyridine
CID 44266548
3-(3-Chloro-phenyl)-5-((R)-pyrrolidin-3-yloxy)-pyridine
CID 44266554
1-[4-(4-chloro-2-ethylphenoxy)-3-pyridinyl]-N-methylmethanamine
CID 44449296
Rac-3-((3-chlorophenoxy)(piperidin-4-yl)methyl)pyridine
CID 45271390
2-[3,5-dichloro-2-[(R)-phenyl-[(3S)-pyrrolidin-3-yl]methoxy]phenyl]pyridine
CID 71716486

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine?
The IUPAC name of 3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine (CID 66752432) is 3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine.
What is the SMILES notation for 3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine?
The canonical SMILES for 3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine is Cc1cc(Cl)cc(C)c1OC(c1cncc(F)c1)[C@H]1CCNC1.
What is the InChIKey of 3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine?
The InChIKey is MVAQGZZIZFJNGT-FVRDMJKUSA-N. The full InChI is InChI=1S/C18H20ClFN2O/c1-11-5-15(19)6-12(2)17(11)23-18(13-3-4-21-8-13)14-7-16(20)10-22-9-14/h5-7,9-10,13,18,21H,3-4,8H2,1-2H3/t13-,18?/m0/s1.
What are the key properties of 3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine?
3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine has a molecular weight of 334.82 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine is sourced from PubChem (CID 66752432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).