3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline

C16H12F2N2 — CID 107037597

IUPAC3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline
SMILESFc1cc(F)cc(NCc2ccc3cnccc3c2)c1
InChIInChI=1S/C16H12F2N2/c17-14-6-15(18)8-16(7-14)20-9-11-1-2-13-10-19-4-3-12(13)5-11/h1-8,10,20H,9H2
InChIKeyXSVKJXXACYZSCY-UHFFFAOYSA-N
MW270.28 g/mol
LogP4.13
Rot. Bonds3

About 3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline

3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline (PubChem CID 107037597) has the molecular formula C16H12F2N2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline.

Molecular Properties

Compound Name3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline
PubChem CID107037597
Molecular FormulaC16H12F2N2
Molecular Weight270.28 g/mol
Exact Mass270.10
IUPAC Name3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline
SMILESFc1cc(F)cc(NCc2ccc3cnccc3c2)c1
InChIInChI=1S/C16H12F2N2/c17-14-6-15(18)8-16(7-14)20-9-11-1-2-13-10-19-4-3-12(13)5-11/h1-8,10,20H,9H2
InChIKeyXSVKJXXACYZSCY-UHFFFAOYSA-N
XLogP4.13
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Aminoisoquinoline
CID 70766
Phenanthridine
CID 9189
Benzo(h)quinoline
CID 9191
A-425619
CID 8068410
4-Aminoisoquinoline
CID 90237
3-Phenylisoquinoline
CID 609614
1-Phenylisoquinoline
CID 137882
6,8-Difluoro-3a,4,5,9b-tetrahydro-4-(3-pyridinyl)-3H-cyclopenta(c)quinoline
CID 3154410
6-Aminoisoquinoline
CID 588991
(Isoquinolinemethylene)indane 30a
CID 6539812
Urea, N-5-isoquinolinyl-N'-[2-[3-(trifluoromethyl)phenyl]ethyl]-
CID 9998549
Urea, N-5-isoquinolinyl-N'-[2-[4-(trifluoromethyl)phenyl]ethyl]-
CID 9998550

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline?
The IUPAC name of 3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline (CID 107037597) is 3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline.
What is the SMILES notation for 3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline?
The canonical SMILES for 3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline is Fc1cc(F)cc(NCc2ccc3cnccc3c2)c1.
What is the InChIKey of 3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline?
The InChIKey is XSVKJXXACYZSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2/c17-14-6-15(18)8-16(7-14)20-9-11-1-2-13-10-19-4-3-12(13)5-11/h1-8,10,20H,9H2.
What are the key properties of 3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline?
3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline has a molecular weight of 270.28 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-(isoquinolin-6-ylmethyl)aniline is sourced from PubChem (CID 107037597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).