4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline

C15H20F2N2 — CID 54902990

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline
SMILESNc1cc(F)c(N2CCCC3CCCCC32)c(F)c1
InChIInChI=1S/C15H20F2N2/c16-12-8-11(18)9-13(17)15(12)19-7-3-5-10-4-1-2-6-14(10)19/h8-10,14H,1-7,18H2
InChIKeyWJMAPRHFXXTYRE-UHFFFAOYSA-N
MW266.33 g/mol
LogP3.71
Rot. Bonds1

About 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline

4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline (PubChem CID 54902990) has the molecular formula C15H20F2N2 and a molecular weight of 266.33 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline
PubChem CID54902990
Molecular FormulaC15H20F2N2
Molecular Weight266.33 g/mol
Exact Mass266.16
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline
SMILESNc1cc(F)c(N2CCCC3CCCCC32)c(F)c1
InChIInChI=1S/C15H20F2N2/c16-12-8-11(18)9-13(17)15(12)19-7-3-5-10-4-1-2-6-14(10)19/h8-10,14H,1-7,18H2
InChIKeyWJMAPRHFXXTYRE-UHFFFAOYSA-N
XLogP3.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline with MolForge

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Related Compounds

4-(2-cyclopentylpyrrolidin-1-yl)-3,5-difluorobenzonitrile
CID 81282970
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline
CID 60874806
4-(2-cyclopentylpyrrolidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81285524
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile
CID 79929567
1-(4-amino-2,6-difluorophenyl)piperidine-2-carboxamide
CID 54985308
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide
CID 82750380
5-bromo-4-(2-cyclopentylpyrrolidin-1-yl)pyridin-3-amine
CID 103517984
1-(4-amino-2,6-difluorophenyl)-N-methylpyrrolidine-2-carboxamide
CID 54986454
2-chloro-6-(2-cyclopentylpyrrolidin-1-yl)pyridin-4-amine
CID 104918926
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoropyrimidin-2-amine
CID 80790059
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-3,5-difluoroaniline
CID 82751721
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-methylaniline
CID 62589973

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline (CID 54902990) is 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline is Nc1cc(F)c(N2CCCC3CCCCC32)c(F)c1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline?
The InChIKey is WJMAPRHFXXTYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2/c16-12-8-11(18)9-13(17)15(12)19-7-3-5-10-4-1-2-6-14(10)19/h8-10,14H,1-7,18H2.
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline?
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline has a molecular weight of 266.33 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline is sourced from PubChem (CID 54902990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).