2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid

C13H26F3NO3S — CID 174876415

IUPAC2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.CCCCC1CCCN1C.FC(F)F
InChIInChI=1S/C9H19N.C3H6O3S.CHF3/c1-3-4-6-9-7-5-8-10(9)2;1-2-3-7(4,5)6;2-1(3)4/h9H,3-8H2,1-2H3;2H,1,3H2,(H,4,5,6);1H
InChIKeySKRGRWZHMZHSKT-UHFFFAOYSA-N
MW333.42 g/mol
LogP3.51
Rot. Bonds5

About 2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid

2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid (PubChem CID 174876415) has the molecular formula C13H26F3NO3S and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid
PubChem CID174876415
Molecular FormulaC13H26F3NO3S
Molecular Weight333.42 g/mol
Exact Mass333.16
IUPAC Name2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid
SMILESC=CCS(=O)(=O)O.CCCCC1CCCN1C.FC(F)F
InChIInChI=1S/C9H19N.C3H6O3S.CHF3/c1-3-4-6-9-7-5-8-10(9)2;1-2-3-7(4,5)6;2-1(3)4/h9H,3-8H2,1-2H3;2H,1,3H2,(H,4,5,6);1H
InChIKeySKRGRWZHMZHSKT-UHFFFAOYSA-N
XLogP3.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-butyl-1-methylpiperidine;methanesulfonic acid
CID 175583536
1-methyl-2-tetradecylpyrrolidine
CID 24796983
1,2-dibutylpyrrolidine;trifluoromethanesulfonic acid
CID 175849542
2-butyl-1-dodecylpyrrolidine;methanesulfonic acid
CID 175583822
methanesulfonyl chloride;[(2S)-1-methylpyrrolidin-2-yl]methanol
CID 91224158
3-(1-methylpyrrolidin-2-yl)propan-1-ol tetrafluoroborate
CID 174876425
N-[2-(1-methylpyrrolidin-2-yl)ethyl]octan-1-amine
CID 166754142
(1-methylpyrrolidin-2-yl)methanol;yttrium
CID 164903793
11-[(2R)-1-methylpyrrolidin-2-yl]undecan-1-ol
CID 11777143
1-methyl-2-(2-methylhexyl)pyrrolidine
CID 155425849
N-(2,2-difluoroethyl)-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]but-3-en-1-amine
CID 169170818
(2S)-2-heptyl-1-prop-2-enylpyrrolidine
CID 134905435

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid?
The IUPAC name of 2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid (CID 174876415) is 2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid.
What is the SMILES notation for 2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid?
The canonical SMILES for 2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid is C=CCS(=O)(=O)O.CCCCC1CCCN1C.FC(F)F.
What is the InChIKey of 2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid?
The InChIKey is SKRGRWZHMZHSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C3H6O3S.CHF3/c1-3-4-6-9-7-5-8-10(9)2;1-2-3-7(4,5)6;2-1(3)4/h9H,3-8H2,1-2H3;2H,1,3H2,(H,4,5,6);1H.
What are the key properties of 2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid?
2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid has a molecular weight of 333.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-methylpyrrolidine;fluoroform;prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 174876415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).