1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide

C12H26BClF3NO — CID 87175001

IUPAC1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide
SMILESCCCC[N+]1(COC(C)C)CCCC1.F[B-](F)(F)Cl
InChIInChI=1S/C12H26NO.BClF3/c1-4-5-8-13(9-6-7-10-13)11-14-12(2)3;2-1(3,4)5/h12H,4-11H2,1-3H3;/q+1;-1
InChIKeyVVSPENAQDVYNGL-UHFFFAOYSA-N
MW303.61 g/mol
LogP4.35
Rot. Bonds6

About 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide

1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide (PubChem CID 87175001) has the molecular formula C12H26BClF3NO and a molecular weight of 303.61 g/mol. Its IUPAC name is 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide.

Molecular Properties

Compound Name1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide
PubChem CID87175001
Molecular FormulaC12H26BClF3NO
Molecular Weight303.61 g/mol
Exact Mass303.17
IUPAC Name1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide
SMILESCCCC[N+]1(COC(C)C)CCCC1.F[B-](F)(F)Cl
InChIInChI=1S/C12H26NO.BClF3/c1-4-5-8-13(9-6-7-10-13)11-14-12(2)3;2-1(3,4)5/h12H,4-11H2,1-3H3;/q+1;-1
InChIKeyVVSPENAQDVYNGL-UHFFFAOYSA-N
XLogP4.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.61
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

chloro(trifluoro)boranuide;1-(methoxymethyl)-1-propylpyrrolidin-1-ium
CID 87174938
1-butyl-1-ethylpyrrolidin-1-ium tetrafluoroborate
CID 90238613
1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium
CID 23116079
1-butyl-1-octylpyrrolidin-1-ium
CID 66835414
1-butyl-1-heptadecylpyrrolidin-1-ium
CID 69388710
1-(ethoxymethyl)-1-propylpyrrolidin-1-ium tetrafluoroborate
CID 87289717
1-butyl-1-pentylpiperidin-1-ium fluoride
CID 171571240
1-butyl-1-(2-methoxyethyl)pyrrolidin-1-ium
CID 66835460
1-butyl-1-(ethoxymethyl)pyrrolidin-1-ium nitrate
CID 68646601
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 102527529
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide?
The IUPAC name of 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide (CID 87175001) is 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide.
What is the SMILES notation for 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide?
The canonical SMILES for 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide is CCCC[N+]1(COC(C)C)CCCC1.F[B-](F)(F)Cl.
What is the InChIKey of 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide?
The InChIKey is VVSPENAQDVYNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO.BClF3/c1-4-5-8-13(9-6-7-10-13)11-14-12(2)3;2-1(3,4)5/h12H,4-11H2,1-3H3;/q+1;-1.
What are the key properties of 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide?
1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide has a molecular weight of 303.61 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;chloro(trifluoro)boranuide is sourced from PubChem (CID 87175001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).