N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine

C22H15ClF3NO2 — CID 90393650

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine
SMILESFc1cccc2c1C(Nc1ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cc1)CC2
InChIInChI=1S/C22H15ClF3NO2/c23-16-11-20-19(28-22(25,26)29-20)10-15(16)12-4-7-14(8-5-12)27-18-9-6-13-2-1-3-17(24)21(13)18/h1-5,7-8,10-11,18,27H,6,9H2
InChIKeyJXMKDJSLBJIZAU-UHFFFAOYSA-N
MW417.81 g/mol
LogP6.57
Rot. Bonds3

About N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine (PubChem CID 90393650) has the molecular formula C22H15ClF3NO2 and a molecular weight of 417.81 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine
PubChem CID90393650
Molecular FormulaC22H15ClF3NO2
Molecular Weight417.81 g/mol
Exact Mass417.07
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine
SMILESFc1cccc2c1C(Nc1ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cc1)CC2
InChIInChI=1S/C22H15ClF3NO2/c23-16-11-20-19(28-22(25,26)29-20)10-15(16)12-4-7-14(8-5-12)27-18-9-6-13-2-1-3-17(24)21(13)18/h1-5,7-8,10-11,18,27H,6,9H2
InChIKeyJXMKDJSLBJIZAU-UHFFFAOYSA-N
XLogP6.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.81
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine (CID 90393650) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine is Fc1cccc2c1C(Nc1ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cc1)CC2.
What is the InChIKey of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine?
The InChIKey is JXMKDJSLBJIZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3NO2/c23-16-11-20-19(28-22(25,26)29-20)10-15(16)12-4-7-14(8-5-12)27-18-9-6-13-2-1-3-17(24)21(13)18/h1-5,7-8,10-11,18,27H,6,9H2.
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine has a molecular weight of 417.81 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-7-fluoro-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 90393650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).