1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine]

C20H32FN — CID 143533057

IUPAC1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine]
SMILESCC(C)(C)CCN1CCC2(CCCC3C=CC(F)=CC32)CC1
InChIInChI=1S/C20H32FN/c1-19(2,3)9-12-22-13-10-20(11-14-22)8-4-5-16-6-7-17(21)15-18(16)20/h6-7,15-16,18H,4-5,8-14H2,1-3H3
InChIKeySBLBLARDUBTFAJ-UHFFFAOYSA-N
MW305.48 g/mol
LogP5.34
Rot. Bonds2

About 1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine]

1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine] (PubChem CID 143533057) has the molecular formula C20H32FN and a molecular weight of 305.48 g/mol. Its IUPAC name is 1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine].

Molecular Properties

Compound Name1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine]
PubChem CID143533057
Molecular FormulaC20H32FN
Molecular Weight305.48 g/mol
Exact Mass305.25
IUPAC Name1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine]
SMILESCC(C)(C)CCN1CCC2(CCCC3C=CC(F)=CC32)CC1
InChIInChI=1S/C20H32FN/c1-19(2,3)9-12-22-13-10-20(11-14-22)8-4-5-16-6-7-17(21)15-18(16)20/h6-7,15-16,18H,4-5,8-14H2,1-3H3
InChIKeySBLBLARDUBTFAJ-UHFFFAOYSA-N
XLogP5.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.48
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine]?
The IUPAC name of 1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine] (CID 143533057) is 1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine].
What is the SMILES notation for 1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine]?
The canonical SMILES for 1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine] is CC(C)(C)CCN1CCC2(CCCC3C=CC(F)=CC32)CC1.
What is the InChIKey of 1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine]?
The InChIKey is SBLBLARDUBTFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN/c1-19(2,3)9-12-22-13-10-20(11-14-22)8-4-5-16-6-7-17(21)15-18(16)20/h6-7,15-16,18H,4-5,8-14H2,1-3H3.
What are the key properties of 1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine]?
1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine] has a molecular weight of 305.48 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3,4a,8a-tetrahydro-1H-naphthalene-4,4'-piperidine] is sourced from PubChem (CID 143533057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).