(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine

C20H22F2N2O — CID 134449828

IUPAC(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine
SMILESCc1ccc2c(c1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C20H22F2N2O/c1-12-2-3-13-9-24(10-14(13)6-12)16-8-19(23)20(25-11-16)17-7-15(21)4-5-18(17)22/h2-7,16,19-20H,8-11,23H2,1H3/t16-,19+,20-/m1/s1
InChIKeyYOCSZIIEBMSXEF-LSTHTHJFSA-N
MW344.41 g/mol
LogP3.45
Rot. Bonds2

About (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine (PubChem CID 134449828) has the molecular formula C20H22F2N2O and a molecular weight of 344.41 g/mol. Its IUPAC name is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine
PubChem CID134449828
Molecular FormulaC20H22F2N2O
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine
SMILESCc1ccc2c(c1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIInChI=1S/C20H22F2N2O/c1-12-2-3-13-9-24(10-14(13)6-12)16-8-19(23)20(25-11-16)17-7-15(21)4-5-18(17)22/h2-7,16,19-20H,8-11,23H2,1H3/t16-,19+,20-/m1/s1
InChIKeyYOCSZIIEBMSXEF-LSTHTHJFSA-N
XLogP3.45
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine?
The IUPAC name of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine (CID 134449828) is (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine.
What is the SMILES notation for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine?
The canonical SMILES for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine is Cc1ccc2c(c1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2.
What is the InChIKey of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine?
The InChIKey is YOCSZIIEBMSXEF-LSTHTHJFSA-N. The full InChI is InChI=1S/C20H22F2N2O/c1-12-2-3-13-9-24(10-14(13)6-12)16-8-19(23)20(25-11-16)17-7-15(21)4-5-18(17)22/h2-7,16,19-20H,8-11,23H2,1H3/t16-,19+,20-/m1/s1.
What are the key properties of (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine?
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine has a molecular weight of 344.41 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-(2,5-difluorophenyl)-5-(5-methyl-1,3-dihydroisoindol-2-yl)oxan-3-amine is sourced from PubChem (CID 134449828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).