4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline

C30H34F2N2O — CID 11113546

IUPAC4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline
SMILESNc1ccc(CCCCN2[C@@H]3CC[C@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C30H34F2N2O/c31-24-10-6-22(7-11-24)30(23-8-12-25(32)13-9-23)35-29-19-27-16-17-28(20-29)34(27)18-2-1-3-21-4-14-26(33)15-5-21/h4-15,27-30H,1-3,16-20,33H2/t27-,28+,29?
InChIKeySHGBXYCHZGQKIJ-ULJKERAFSA-N
MW476.61 g/mol
LogP6.67
Rot. Bonds9

About 4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline

4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline (PubChem CID 11113546) has the molecular formula C30H34F2N2O and a molecular weight of 476.61 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline.

Molecular Properties

Compound Name4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline
PubChem CID11113546
Molecular FormulaC30H34F2N2O
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline
SMILESNc1ccc(CCCCN2[C@@H]3CC[C@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C30H34F2N2O/c31-24-10-6-22(7-11-24)30(23-8-12-25(32)13-9-23)35-29-19-27-16-17-28(20-29)34(27)18-2-1-3-21-4-14-26(33)15-5-21/h4-15,27-30H,1-3,16-20,33H2/t27-,28+,29?
InChIKeySHGBXYCHZGQKIJ-ULJKERAFSA-N
XLogP6.67
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2'-Aminobenzhydryloxy)tropane
CID 2143
4-[4-(2-Benzhydryloxy-ethyl)-piperidin-1-ylmethyl]-phenylamine
CID 10501178
S-(-)-2beta-{[4-(4''-Aminophenyl)butyryl]oxymethyl}-3alpha-[bis(4-fluorophenyl) methoxy]tropane
CID 16045793
3-(2'-Aminobenzhydryloxy) tropane
CID 23615560
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane
CID 10073022
(1S,5R)-8-[4-(4-azido-3-iodophenyl)butyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 10371792
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-nitrophenyl)butyl]-8-azabicyclo[3.2.1]octane
CID 10767897
(1R,5S)-8-[3-(4-azido-3-iodophenyl)propyl]-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 10963128
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-[3-(4-isothiocyanatophenyl)propyl]-8-azabicyclo[3.2.1]octane
CID 11005660
(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-[4-(4-isothiocyanatophenyl)butyl]-8-azabicyclo[3.2.1]octane
CID 11027707
(3-endo)-3-[Bis(4-fluorophenyl)methoxy]-N-phenyl-8-azabicyclo[3.2.1]octane-8-propanamide
CID 11213696
8-Benzyl-3-[bis-(4-fluoro-phenyl)-methoxy]-8-aza-bicyclo[3.2.1]octane
CID 24810004

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline?
The IUPAC name of 4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline (CID 11113546) is 4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline.
What is the SMILES notation for 4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline?
The canonical SMILES for 4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline is Nc1ccc(CCCCN2[C@@H]3CC[C@H]2CC(OC(c2ccc(F)cc2)c2ccc(F)cc2)C3)cc1.
What is the InChIKey of 4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline?
The InChIKey is SHGBXYCHZGQKIJ-ULJKERAFSA-N. The full InChI is InChI=1S/C30H34F2N2O/c31-24-10-6-22(7-11-24)30(23-8-12-25(32)13-9-23)35-29-19-27-16-17-28(20-29)34(27)18-2-1-3-21-4-14-26(33)15-5-21/h4-15,27-30H,1-3,16-20,33H2/t27-,28+,29?.
What are the key properties of 4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline?
4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline has a molecular weight of 476.61 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octan-8-yl]butyl]aniline is sourced from PubChem (CID 11113546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).