sodium;pyrrolidin-1-amine;1,1,1-trifluoroethane

C6H12F3N2Na — CID 168977871

IUPACsodium;pyrrolidin-1-amine;1,1,1-trifluoroethane
SMILESNN1CCCC1.[CH2-]C(F)(F)F.[Na+]
InChIInChI=1S/C4H10N2.C2H2F3.Na/c5-6-3-1-2-4-6;1-2(3,4)5;/h1-5H2;1H2;/q;-1;+1
InChIKeyIWLLBXUVJLVKSV-UHFFFAOYSA-N
MW192.16 g/mol
LogP-1.66
Rot. Bonds

About sodium;pyrrolidin-1-amine;1,1,1-trifluoroethane

sodium;pyrrolidin-1-amine;1,1,1-trifluoroethane (PubChem CID 168977871) has the molecular formula C6H12F3N2Na and a molecular weight of 192.16 g/mol. Its IUPAC name is sodium;pyrrolidin-1-amine;1,1,1-trifluoroethane.

Molecular Properties

Compound Namesodium;pyrrolidin-1-amine;1,1,1-trifluoroethane
PubChem CID168977871
Molecular FormulaC6H12F3N2Na
Molecular Weight192.16 g/mol
Exact Mass192.09
IUPAC Namesodium;pyrrolidin-1-amine;1,1,1-trifluoroethane
SMILESNN1CCCC1.[CH2-]C(F)(F)F.[Na+]
InChIInChI=1S/C4H10N2.C2H2F3.Na/c5-6-3-1-2-4-6;1-2(3,4)5;/h1-5H2;1H2;/q;-1;+1
InChIKeyIWLLBXUVJLVKSV-UHFFFAOYSA-N
XLogP-1.66
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 5-1.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

acetic acid;pyrrolidin-1-amine
CID 159894737
1,4-oxazocan-4-amine
CID 163476617
3-(trifluoromethyl)piperidin-1-amine
CID 53417581
1,5-thiazocan-5-amine
CID 172577106
1,4-diazocan-1-amine;hydrate
CID 175014170
1,3,7-triazacycloundecan-7-amine
CID 167058568
4-tert-butyl-1,4-diazepan-1-amine
CID 58076615
1-(5-amino-1,5-diazocan-1-yl)ethanone
CID 170317022
1,3-diazocan-1-amine
CID 67336202
2-(4-aminopiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 71131603
3-nitroso-1,3-diazepan-1-amine
CID 126639881
1-(chloro-fluoro-piperidin-1-ylmethyl)piperidine
CID 140998804

Frequently Asked Questions

What is the IUPAC name of sodium;pyrrolidin-1-amine;1,1,1-trifluoroethane?
The IUPAC name of sodium;pyrrolidin-1-amine;1,1,1-trifluoroethane (CID 168977871) is sodium;pyrrolidin-1-amine;1,1,1-trifluoroethane.
What is the SMILES notation for sodium;pyrrolidin-1-amine;1,1,1-trifluoroethane?
The canonical SMILES for sodium;pyrrolidin-1-amine;1,1,1-trifluoroethane is NN1CCCC1.[CH2-]C(F)(F)F.[Na+].
What is the InChIKey of sodium;pyrrolidin-1-amine;1,1,1-trifluoroethane?
The InChIKey is IWLLBXUVJLVKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.C2H2F3.Na/c5-6-3-1-2-4-6;1-2(3,4)5;/h1-5H2;1H2;/q;-1;+1.
What are the key properties of sodium;pyrrolidin-1-amine;1,1,1-trifluoroethane?
sodium;pyrrolidin-1-amine;1,1,1-trifluoroethane has a molecular weight of 192.16 g/mol, XLogP of -1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;pyrrolidin-1-amine;1,1,1-trifluoroethane is sourced from PubChem (CID 168977871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).