(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline

C15H18F2N2 — CID 141428149

IUPAC(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline
SMILESFC1(F)CCN(C[C@@H]2Cc3ccccc3C=N2)CC1
InChIInChI=1S/C15H18F2N2/c16-15(17)5-7-19(8-6-15)11-14-9-12-3-1-2-4-13(12)10-18-14/h1-4,10,14H,5-9,11H2/t14-/m0/s1
InChIKeyFTMXZVIFFUCKEF-AWEZNQCLSA-N
MW264.32 g/mol
LogP2.76
Rot. Bonds2

About (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline

(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline (PubChem CID 141428149) has the molecular formula C15H18F2N2 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline
PubChem CID141428149
Molecular FormulaC15H18F2N2
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline
SMILESFC1(F)CCN(C[C@@H]2Cc3ccccc3C=N2)CC1
InChIInChI=1S/C15H18F2N2/c16-15(17)5-7-19(8-6-15)11-14-9-12-3-1-2-4-13(12)10-18-14/h1-4,10,14H,5-9,11H2/t14-/m0/s1
InChIKeyFTMXZVIFFUCKEF-AWEZNQCLSA-N
XLogP2.76
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Isoquinoline, 3,4-dihydro-3-((4-methyl-1-piperazinyl)methyl)-1-phenyl-, hydrate (5:3)
CID 3068604
1-(7-Fluoro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylmethanamine
CID 3068609
N-(4-benzylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenyl]methanimine
CID 6878964
4-benzyl-N-[2-(trifluoromethyl)benzylidene]piperazin-1-amine
CID 781464
3-(Trifluoromethyl)-3,4-dihydroisoquinoline
CID 19973230
3-(Trifluoromethyl)-3,4-dihydroisoquinoline;hydrochloride
CID 21539597
N-(2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl)-1-[2-(trifluoromethyl)phenyl]methanimine
CID 23169065
1-[2-[[2-(Trifluoromethyl)phenyl]methyl]pyrrol-2-yl]piperidine
CID 57091089
1-(3-Phenylpropyl)-4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 66985068
N-[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine
CID 67825800
N-[(2R,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-(trifluoromethyl)phenyl]methanimine
CID 67825801
N-[2-(2-methylphenyl)ethyl]-N-[(3E)-5,5,5-trifluoro-4-methyl-3-(methyliminomethyl)penta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-amine
CID 134466268

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline?
The IUPAC name of (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline (CID 141428149) is (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline?
The canonical SMILES for (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline is FC1(F)CCN(C[C@@H]2Cc3ccccc3C=N2)CC1.
What is the InChIKey of (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline?
The InChIKey is FTMXZVIFFUCKEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18F2N2/c16-15(17)5-7-19(8-6-15)11-14-9-12-3-1-2-4-13(12)10-18-14/h1-4,10,14H,5-9,11H2/t14-/m0/s1.
What are the key properties of (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline?
(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline has a molecular weight of 264.32 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 141428149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).