(3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline

C13H17ClFN — CID 134962074

IUPAC(3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline
SMILESCCCC[C@H]1NCc2ccc(Cl)cc2[C@H]1F
InChIInChI=1S/C13H17ClFN/c1-2-3-4-12-13(15)11-7-10(14)6-5-9(11)8-16-12/h5-7,12-13,16H,2-4,8H2,1H3/t12-,13-/m1/s1
InChIKeyZWMHMMNNYPHMEL-CHWSQXEVSA-N
MW241.74 g/mol
LogP4.01
Rot. Bonds3

About (3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline

(3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 134962074) has the molecular formula C13H17ClFN and a molecular weight of 241.74 g/mol. Its IUPAC name is (3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline
PubChem CID134962074
Molecular FormulaC13H17ClFN
Molecular Weight241.74 g/mol
Exact Mass241.10
IUPAC Name(3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline
SMILESCCCC[C@H]1NCc2ccc(Cl)cc2[C@H]1F
InChIInChI=1S/C13H17ClFN/c1-2-3-4-12-13(15)11-7-10(14)6-5-9(11)8-16-12/h5-7,12-13,16H,2-4,8H2,1H3/t12-,13-/m1/s1
InChIKeyZWMHMMNNYPHMEL-CHWSQXEVSA-N
XLogP4.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline (CID 134962074) is (3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline is CCCC[C@H]1NCc2ccc(Cl)cc2[C@H]1F.
What is the InChIKey of (3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is ZWMHMMNNYPHMEL-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H17ClFN/c1-2-3-4-12-13(15)11-7-10(14)6-5-9(11)8-16-12/h5-7,12-13,16H,2-4,8H2,1H3/t12-,13-/m1/s1.
What are the key properties of (3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline?
(3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 241.74 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-butyl-6-chloro-4-fluoro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 134962074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).