(4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline

C14H17F2N — CID 142667036

IUPAC(4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline
SMILESCN1CC[C@@H]2CCc3c(F)cc(F)cc3[C@H]2C1
InChIInChI=1S/C14H17F2N/c1-17-5-4-9-2-3-11-12(13(9)8-17)6-10(15)7-14(11)16/h6-7,9,13H,2-5,8H2,1H3/t9-,13-/m0/s1
InChIKeyAUMBBWYJCJHOOT-ZANVPECISA-N
MW237.29 g/mol
LogP2.95
Rot. Bonds

About (4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline

(4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline (PubChem CID 142667036) has the molecular formula C14H17F2N and a molecular weight of 237.29 g/mol. Its IUPAC name is (4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline.

Molecular Properties

Compound Name(4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline
PubChem CID142667036
Molecular FormulaC14H17F2N
Molecular Weight237.29 g/mol
Exact Mass237.13
IUPAC Name(4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline
SMILESCN1CC[C@@H]2CCc3c(F)cc(F)cc3[C@H]2C1
InChIInChI=1S/C14H17F2N/c1-17-5-4-9-2-3-11-12(13(9)8-17)6-10(15)7-14(11)16/h6-7,9,13H,2-5,8H2,1H3/t9-,13-/m0/s1
InChIKeyAUMBBWYJCJHOOT-ZANVPECISA-N
XLogP2.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline?
The IUPAC name of (4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline (CID 142667036) is (4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline.
What is the SMILES notation for (4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline?
The canonical SMILES for (4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline is CN1CC[C@@H]2CCc3c(F)cc(F)cc3[C@H]2C1.
What is the InChIKey of (4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline?
The InChIKey is AUMBBWYJCJHOOT-ZANVPECISA-N. The full InChI is InChI=1S/C14H17F2N/c1-17-5-4-9-2-3-11-12(13(9)8-17)6-10(15)7-14(11)16/h6-7,9,13H,2-5,8H2,1H3/t9-,13-/m0/s1.
What are the key properties of (4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline?
(4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline has a molecular weight of 237.29 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-7,9-difluoro-2-methyl-3,4,4a,5,6,10b-hexahydro-1H-benzo[h]isoquinoline is sourced from PubChem (CID 142667036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).