2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine

C40H82F2N4 — CID 159548459

IUPAC2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine
SMILESCN1CC(F)CCC1C(C)(C)C.CN1CCC(C(C)(C)C)CC1.CN1CCC(F)CC1C(C)(C)C.CN1CCCC(C(C)(C)C)C1
InChIInChI=1S/2C10H20FN.2C10H21N/c1-10(2,3)9-7-8(11)5-6-12(9)4;1-10(2,3)9-6-5-8(11)7-12(9)4;1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)9-6-5-7-11(4)8-9/h2*8-9H,5-7H2,1-4H3;2*9H,5-8H2,1-4H3
InChIKeyMFBZMOGWEBORJH-UHFFFAOYSA-N
MW657.12 g/mol
LogP9.68
Rot. Bonds

About 2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine

2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine (PubChem CID 159548459) has the molecular formula C40H82F2N4 and a molecular weight of 657.12 g/mol. Its IUPAC name is 2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine.

Molecular Properties

Compound Name2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine
PubChem CID159548459
Molecular FormulaC40H82F2N4
Molecular Weight657.12 g/mol
Exact Mass656.65
IUPAC Name2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine
SMILESCN1CC(F)CCC1C(C)(C)C.CN1CCC(C(C)(C)C)CC1.CN1CCC(F)CC1C(C)(C)C.CN1CCCC(C(C)(C)C)C1
InChIInChI=1S/2C10H20FN.2C10H21N/c1-10(2,3)9-7-8(11)5-6-12(9)4;1-10(2,3)9-6-5-8(11)7-12(9)4;1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)9-6-5-7-11(4)8-9/h2*8-9H,5-7H2,1-4H3;2*9H,5-8H2,1-4H3
InChIKeyMFBZMOGWEBORJH-UHFFFAOYSA-N
XLogP9.68
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.12
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

2-tert-butyl-1-methylpiperidine;3-tert-butyl-1-methylpyrrolidine
CID 156743098
(3S)-3-tert-butyl-1-methylpiperidine
CID 129190972
tert-butylcyclohexane;4-tert-butyl-1-methylpiperidine
CID 162008931
(3R)-3-tert-butyl-1-methylpyrrolidine
CID 58837566
bis(tert-butylcyclohexane);bis(tert-butylcyclopentane);1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;(2R)-2-tert-butyl-1-methylpyrrolidine;(2S)-2-tert-butyl-1-methylpyrrolidine;bis(1-tert-butylpiperidine);methane
CID 159296584
2-tert-butyl-azanidacyclobutane;3-tert-butyl-azanidacyclobutane;2-tert-butyl-azanidacycloheptane;3-tert-butyl-azanidacycloheptane;2-tert-butyl-azanidacyclopropane;4-tert-butyl-1-methylazepane;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine;3-tert-butyl-1-methylpyrrolidine;2-tert-butylpiperidin-1-ide;2-tert-butylpyrrolidin-1-ide;methane;tungsten
CID 157415236
5-tert-butyl-1-methyl-2-(trifluoromethyl)piperidine
CID 167284044
2-tert-butyl-1-methyl-5-(trifluoromethyl)piperidine
CID 155003894
1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
CID 160676228
2-(1-methylpyrrolidin-3-yl)propane-2-thiol
CID 116866670
ethane;fluoromethane;3-fluoro-1-methylpyrrolidine
CID 177157428
2-methyl-2-(1-methylpiperidin-3-yl)propane-1-thiol
CID 116866531

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine?
The IUPAC name of 2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine (CID 159548459) is 2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine.
What is the SMILES notation for 2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine?
The canonical SMILES for 2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine is CN1CC(F)CCC1C(C)(C)C.CN1CCC(C(C)(C)C)CC1.CN1CCC(F)CC1C(C)(C)C.CN1CCCC(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine?
The InChIKey is MFBZMOGWEBORJH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20FN.2C10H21N/c1-10(2,3)9-7-8(11)5-6-12(9)4;1-10(2,3)9-6-5-8(11)7-12(9)4;1-10(2,3)9-5-7-11(4)8-6-9;1-10(2,3)9-6-5-7-11(4)8-9/h2*8-9H,5-7H2,1-4H3;2*9H,5-8H2,1-4H3.
What are the key properties of 2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine?
2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine has a molecular weight of 657.12 g/mol, XLogP of 9.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-fluoro-1-methylpiperidine;2-tert-butyl-5-fluoro-1-methylpiperidine;3-tert-butyl-1-methylpiperidine;4-tert-butyl-1-methylpiperidine is sourced from PubChem (CID 159548459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).