N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine

C31H23F8NO4 — CID 59192893

IUPACN-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine
SMILESFC(F)(F)Oc1cccc(C(CNCc2cccc3c2OC(F)(F)O3)(Cc2ccccc2)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C31H23F8NO4/c32-29(33,34)41-24-12-5-10-22(15-24)28(17-20-7-2-1-3-8-20,23-11-6-13-25(16-23)42-30(35,36)37)19-40-18-21-9-4-14-26-27(21)44-31(38,39)43-26/h1-16,40H,17-19H2
InChIKeyLEJDGAZWKMNAQI-UHFFFAOYSA-N
MW625.51 g/mol
LogP8.12
Rot. Bonds10

About N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine

N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine (PubChem CID 59192893) has the molecular formula C31H23F8NO4 and a molecular weight of 625.51 g/mol. Its IUPAC name is N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine
PubChem CID59192893
Molecular FormulaC31H23F8NO4
Molecular Weight625.51 g/mol
Exact Mass625.15
IUPAC NameN-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine
SMILESFC(F)(F)Oc1cccc(C(CNCc2cccc3c2OC(F)(F)O3)(Cc2ccccc2)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C31H23F8NO4/c32-29(33,34)41-24-12-5-10-22(15-24)28(17-20-7-2-1-3-8-20,23-11-6-13-25(16-23)42-30(35,36)37)19-40-18-21-9-4-14-26-27(21)44-31(38,39)43-26/h1-16,40H,17-19H2
InChIKeyLEJDGAZWKMNAQI-UHFFFAOYSA-N
XLogP8.12
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.51
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine?
The IUPAC name of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine (CID 59192893) is N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine.
What is the SMILES notation for N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine?
The canonical SMILES for N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine is FC(F)(F)Oc1cccc(C(CNCc2cccc3c2OC(F)(F)O3)(Cc2ccccc2)c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine?
The InChIKey is LEJDGAZWKMNAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F8NO4/c32-29(33,34)41-24-12-5-10-22(15-24)28(17-20-7-2-1-3-8-20,23-11-6-13-25(16-23)42-30(35,36)37)19-40-18-21-9-4-14-26-27(21)44-31(38,39)43-26/h1-16,40H,17-19H2.
What are the key properties of N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine?
N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine has a molecular weight of 625.51 g/mol, XLogP of 8.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine is sourced from PubChem (CID 59192893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).