(2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine

C25H32F2N2O — CID 10476905

IUPAC(2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](N)CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C25H32F2N2O/c1-16(2)24(28)15-29-21-11-12-22(29)14-23(13-21)30-25(17-3-7-19(26)8-4-17)18-5-9-20(27)10-6-18/h3-10,16,21-25H,11-15,28H2,1-2H3/t21?,22?,23?,24-/m1/s1
InChIKeyFJEFLHYWSUMBKN-YRTVTSRJSA-N
MW414.54 g/mol
LogP5.05
Rot. Bonds7

About (2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine

(2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine (PubChem CID 10476905) has the molecular formula C25H32F2N2O and a molecular weight of 414.54 g/mol. Its IUPAC name is (2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine
PubChem CID10476905
Molecular FormulaC25H32F2N2O
Molecular Weight414.54 g/mol
Exact Mass414.25
IUPAC Name(2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine
SMILESCC(C)[C@H](N)CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C25H32F2N2O/c1-16(2)24(28)15-29-21-11-12-22(29)14-23(13-21)30-25(17-3-7-19(26)8-4-17)18-5-9-20(27)10-6-18/h3-10,16,21-25H,11-15,28H2,1-2H3/t21?,22?,23?,24-/m1/s1
InChIKeyFJEFLHYWSUMBKN-YRTVTSRJSA-N
XLogP5.05
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine?
The IUPAC name of (2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine (CID 10476905) is (2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine.
What is the SMILES notation for (2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine?
The canonical SMILES for (2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine is CC(C)[C@H](N)CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.
What is the InChIKey of (2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine?
The InChIKey is FJEFLHYWSUMBKN-YRTVTSRJSA-N. The full InChI is InChI=1S/C25H32F2N2O/c1-16(2)24(28)15-29-21-11-12-22(29)14-23(13-21)30-25(17-3-7-19(26)8-4-17)18-5-9-20(27)10-6-18/h3-10,16,21-25H,11-15,28H2,1-2H3/t21?,22?,23?,24-/m1/s1.
What are the key properties of (2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine?
(2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine has a molecular weight of 414.54 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbutan-2-amine is sourced from PubChem (CID 10476905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).