1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine

C16H26FN — CID 139362575

IUPAC1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine
SMILESCC1C=C(C2(F)CCN(C(C)(C)C)CC2)C=CC1
InChIInChI=1S/C16H26FN/c1-13-6-5-7-14(12-13)16(17)8-10-18(11-9-16)15(2,3)4/h5,7,12-13H,6,8-11H2,1-4H3
InChIKeyDKBUXQQFIUGEKN-UHFFFAOYSA-N
MW251.39 g/mol
LogP4.11
Rot. Bonds1

About 1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine

1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine (PubChem CID 139362575) has the molecular formula C16H26FN and a molecular weight of 251.39 g/mol. Its IUPAC name is 1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine.

Molecular Properties

Compound Name1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine
PubChem CID139362575
Molecular FormulaC16H26FN
Molecular Weight251.39 g/mol
Exact Mass251.20
IUPAC Name1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine
SMILESCC1C=C(C2(F)CCN(C(C)(C)C)CC2)C=CC1
InChIInChI=1S/C16H26FN/c1-13-6-5-7-14(12-13)16(17)8-10-18(11-9-16)15(2,3)4/h5,7,12-13H,6,8-11H2,1-4H3
InChIKeyDKBUXQQFIUGEKN-UHFFFAOYSA-N
XLogP4.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-3,4,4a,5-tetrahydro-1H-isoquinoline
CID 68536267
n-Allyltetrahydroisoquinoline
CID 69120546
2-Ethyltetrahydroisoquinoline
CID 129739616
1-[(2,6-Difluorocyclohexa-2,4-dien-1-yl)methyl]piperidine
CID 66807098
1-[2-(1-Fluorocyclohexa-2,4-dien-1-yl)ethyl]-4-methylidenepiperidine
CID 69593663
1-[2-(4-Fluorocyclohexa-1,5-dien-1-yl)ethyl]-4-methylpiperidine
CID 70819928
1-[(2E,3Z)-2-(2-fluoroethylidene)hexa-3,5-dienyl]-4-methylpiperidine
CID 89297752
1-[(4E,6Z,8E)-6-methyl-8-(trifluoromethyl)deca-4,6,8-trienyl]piperidine
CID 89355344
2-ethyl-6-fluoro-3,4,8,8a-tetrahydro-1H-isoquinoline
CID 89514110
4-(4-Fluorocyclohexa-1,3-dien-1-yl)-1-methylpiperidine
CID 118422995
4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-1-methylpiperidine
CID 121306892
1-[(6-Fluorocyclohexa-2,4-dien-1-yl)methyl]piperidine
CID 123163019

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine?
The IUPAC name of 1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine (CID 139362575) is 1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine.
What is the SMILES notation for 1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine?
The canonical SMILES for 1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine is CC1C=C(C2(F)CCN(C(C)(C)C)CC2)C=CC1.
What is the InChIKey of 1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine?
The InChIKey is DKBUXQQFIUGEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN/c1-13-6-5-7-14(12-13)16(17)8-10-18(11-9-16)15(2,3)4/h5,7,12-13H,6,8-11H2,1-4H3.
What are the key properties of 1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine?
1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine has a molecular weight of 251.39 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)piperidine is sourced from PubChem (CID 139362575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).