(3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline

C16H20F2N2 — CID 141439731

IUPAC(3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline
SMILESFC1(F)CCCN(CC[C@@H]2Cc3ccccc3C=N2)C1
InChIInChI=1S/C16H20F2N2/c17-16(18)7-3-8-20(12-16)9-6-15-10-13-4-1-2-5-14(13)11-19-15/h1-2,4-5,11,15H,3,6-10,12H2/t15-/m1/s1
InChIKeyOGVXUSACSZSFQA-OAHLLOKOSA-N
MW278.35 g/mol
LogP3.15
Rot. Bonds3

About (3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline

(3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline (PubChem CID 141439731) has the molecular formula C16H20F2N2 and a molecular weight of 278.35 g/mol. Its IUPAC name is (3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name(3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline
PubChem CID141439731
Molecular FormulaC16H20F2N2
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline
SMILESFC1(F)CCCN(CC[C@@H]2Cc3ccccc3C=N2)C1
InChIInChI=1S/C16H20F2N2/c17-16(18)7-3-8-20(12-16)9-6-15-10-13-4-1-2-5-14(13)11-19-15/h1-2,4-5,11,15H,3,6-10,12H2/t15-/m1/s1
InChIKeyOGVXUSACSZSFQA-OAHLLOKOSA-N
XLogP3.15
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-benzylpiperidin-4-yl)-1-[4-(trifluoromethyl)phenyl]methanimine
CID 155561050
N-(1-benzylpiperidin-4-yl)-1-(4-fluorophenyl)methanimine
CID 155541480
N-(1-benzylpiperidin-4-yl)-1-(2,4-difluorophenyl)methanimine
CID 155560617
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
3-Isoquinolineethanamine, 3,4-dihydro-N,N-dimethyl-1-(2-fluorophenyl)-, hydrochloride, hydrate (1:2:1)
CID 3068627
3-Isoquinolineethanamine, 3,4-dihydro-N,N-dimethyl-1-(4-fluorophenyl)-, hydrochloride, hydrate (1:2:1)
CID 3068631
3-Isoquinolineethanamine, 3,4-dihydro-N,N-dimethyl-1-(2-(trifluoromethyl)phenyl)-, dihydrochloride
CID 3068693
Isoquinoline, 3,4-dihydro-3,3-dimethyl-1-(2-(1-piperidinyl)ethyl)-, dihydrochloride
CID 3079743
4-Trifluoromethyl-3,4-dihydroisoquinoline
CID 101186331
(3S,4R)-2,3-dimethyl-4-phenyl-3,4-dihydroisoquinolin-2-ium iodide
CID 135007199
N,N-dimethyl-2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethanamine
CID 3068620

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline?
The IUPAC name of (3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline (CID 141439731) is (3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline.
What is the SMILES notation for (3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline?
The canonical SMILES for (3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline is FC1(F)CCCN(CC[C@@H]2Cc3ccccc3C=N2)C1.
What is the InChIKey of (3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline?
The InChIKey is OGVXUSACSZSFQA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20F2N2/c17-16(18)7-3-8-20(12-16)9-6-15-10-13-4-1-2-5-14(13)11-19-15/h1-2,4-5,11,15H,3,6-10,12H2/t15-/m1/s1.
What are the key properties of (3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline?
(3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline has a molecular weight of 278.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(3,3-difluoropiperidin-1-yl)ethyl]-3,4-dihydroisoquinoline is sourced from PubChem (CID 141439731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).