2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine

C22H22ClFN2O — CID 68790553

IUPAC2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine
SMILESCOc1ccc(Cc2ccc(C(C)CN)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H22ClFN2O/c1-14(12-25)19-8-6-15(13-26-19)10-17-7-9-20(27-2)21(22(17)24)16-4-3-5-18(23)11-16/h3-9,11,13-14H,10,12,25H2,1-2H3
InChIKeyCXGUSPNWWURJOX-UHFFFAOYSA-N
MW384.88 g/mol
LogP5.20
Rot. Bonds6

About 2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine

2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine (PubChem CID 68790553) has the molecular formula C22H22ClFN2O and a molecular weight of 384.88 g/mol. Its IUPAC name is 2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine.

Molecular Properties

Compound Name2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine
PubChem CID68790553
Molecular FormulaC22H22ClFN2O
Molecular Weight384.88 g/mol
Exact Mass384.14
IUPAC Name2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine
SMILESCOc1ccc(Cc2ccc(C(C)CN)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H22ClFN2O/c1-14(12-25)19-8-6-15(13-26-19)10-17-7-9-20(27-2)21(22(17)24)16-4-3-5-18(23)11-16/h3-9,11,13-14H,10,12,25H2,1-2H3
InChIKeyCXGUSPNWWURJOX-UHFFFAOYSA-N
XLogP5.20
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.88
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine?
The IUPAC name of 2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine (CID 68790553) is 2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine.
What is the SMILES notation for 2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine?
The canonical SMILES for 2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine is COc1ccc(Cc2ccc(C(C)CN)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine?
The InChIKey is CXGUSPNWWURJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O/c1-14(12-25)19-8-6-15(13-26-19)10-17-7-9-20(27-2)21(22(17)24)16-4-3-5-18(23)11-16/h3-9,11,13-14H,10,12,25H2,1-2H3.
What are the key properties of 2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine?
2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine has a molecular weight of 384.88 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propan-1-amine is sourced from PubChem (CID 68790553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).