(4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline

C13H17FN2 — CID 9169066

IUPAC(4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline
SMILESFc1ccc2c(c1)CNC[C@H]2N1CCCC1
InChIInChI=1S/C13H17FN2/c14-11-3-4-12-10(7-11)8-15-9-13(12)16-5-1-2-6-16/h3-4,7,13,15H,1-2,5-6,8-9H2/t13-/m1/s1
InChIKeyPDHAFTLCFZNHND-CYBMUJFWSA-N
MW220.29 g/mol
LogP2.07
Rot. Bonds1

About (4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline

(4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 9169066) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is (4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline
PubChem CID9169066
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name(4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline
SMILESFc1ccc2c(c1)CNC[C@H]2N1CCCC1
InChIInChI=1S/C13H17FN2/c14-11-3-4-12-10(7-11)8-15-9-13(12)16-5-1-2-6-16/h3-4,7,13,15H,1-2,5-6,8-9H2/t13-/m1/s1
InChIKeyPDHAFTLCFZNHND-CYBMUJFWSA-N
XLogP2.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline (CID 9169066) is (4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline is Fc1ccc2c(c1)CNC[C@H]2N1CCCC1.
What is the InChIKey of (4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is PDHAFTLCFZNHND-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17FN2/c14-11-3-4-12-10(7-11)8-15-9-13(12)16-5-1-2-6-16/h3-4,7,13,15H,1-2,5-6,8-9H2/t13-/m1/s1.
What are the key properties of (4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline?
(4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 220.29 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-fluoro-4-pyrrolidin-1-yl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 9169066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).