1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid

C9H29ClF6N2O18P6 — CID 173191697

IUPAC1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid
SMILESClC(N1CCCC1)N1CCCC1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F
InChIInChI=1S/C9H17ClN2.6FH2O3P/c10-9(11-5-1-2-6-11)12-7-3-4-8-12;6*1-5(2,3)4/h9H,1-8H2;6*(H2,2,3,4)
InChIKeyUSVNTFLATDZXCS-UHFFFAOYSA-N
MW788.61 g/mol
LogP1.99
Rot. Bonds2

About 1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid

1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid (PubChem CID 173191697) has the molecular formula C9H29ClF6N2O18P6 and a molecular weight of 788.61 g/mol. Its IUPAC name is 1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid.

Molecular Properties

Compound Name1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid
PubChem CID173191697
Molecular FormulaC9H29ClF6N2O18P6
Molecular Weight788.61 g/mol
Exact Mass787.94
IUPAC Name1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid
SMILESClC(N1CCCC1)N1CCCC1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F
InChIInChI=1S/C9H17ClN2.6FH2O3P/c10-9(11-5-1-2-6-11)12-7-3-4-8-12;6*1-5(2,3)4/h9H,1-8H2;6*(H2,2,3,4)
InChIKeyUSVNTFLATDZXCS-UHFFFAOYSA-N
XLogP1.99
TPSA351.66 Ų
H-Bond Donors12
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.61
LogP ≤ 51.99
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloroacetic acid;fluorophosphonic acid
CID 88775325
alumane;fluorophosphonic acid
CID 173163644
pyrrolidin-1-ylphosphonic acid
CID 18956500
amino(pyrrolidin-1-yl)methanol
CID 57207139
lithium;fluorophosphonic acid;fluoride
CID 158000068
1-pyrrolidin-1-ylethylphosphonic acid;pyrrolidin-1-ylmethylphosphonic acid
CID 162251792
azepan-1-ylphosphonic acid
CID 13100816
amino(piperidin-1-yl)methanol
CID 91080151
(1S)-1-piperidin-1-ylethanol
CID 86312531
2-pyrrolidin-1-ylpropanoyl fluoride
CID 139759345
potassium;fluorophosphonic acid;hydride;vanadium
CID 175014028
1-chloro-N,N-dimethyl-1-pyrrolidin-1-ylmethanamine
CID 59360872

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid?
The IUPAC name of 1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid (CID 173191697) is 1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid.
What is the SMILES notation for 1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid?
The canonical SMILES for 1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid is ClC(N1CCCC1)N1CCCC1.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.O=P(O)(O)F.
What is the InChIKey of 1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid?
The InChIKey is USVNTFLATDZXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClN2.6FH2O3P/c10-9(11-5-1-2-6-11)12-7-3-4-8-12;6*1-5(2,3)4/h9H,1-8H2;6*(H2,2,3,4).
What are the key properties of 1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid?
1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid has a molecular weight of 788.61 g/mol, XLogP of 1.99, 2 rotatable bonds, 12 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(pyrrolidin-1-yl)methyl]pyrrolidine;fluorophosphonic acid is sourced from PubChem (CID 173191697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).