(3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium

C6H10F6NO+ — CID 163841235

IUPAC(3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium
SMILESNC(CC[OH+]CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H9F6NO/c7-5(8,9)3-14-2-1-4(13)6(10,11)12/h4H,1-3,13H2/p+1
InChIKeyOMEMVHWGNOFOOO-UHFFFAOYSA-O
MW226.14 g/mol
LogP1.36
Rot. Bonds4

About (3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium

(3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium (PubChem CID 163841235) has the molecular formula C6H10F6NO+ and a molecular weight of 226.14 g/mol. Its IUPAC name is (3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium.

Molecular Properties

Compound Name(3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium
PubChem CID163841235
Molecular FormulaC6H10F6NO+
Molecular Weight226.14 g/mol
Exact Mass226.07
IUPAC Name(3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium
SMILESNC(CC[OH+]CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H9F6NO/c7-5(8,9)3-14-2-1-4(13)6(10,11)12/h4H,1-3,13H2/p+1
InChIKeyOMEMVHWGNOFOOO-UHFFFAOYSA-O
XLogP1.36
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.14
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

3-Amino-4,4,4-trifluorobutan-1-ol
CID 45358255
3-Amino-4,4,4-trifluorobutan-1-ol hydrochloride
CID 73018179
(2S)-2-amino-4,4,4-trifluorobutan-1-ol
CID 86669707
3-Amino-4,4-difluorobutan-1-ol
CID 105427236
(3R)-3-Amino-4,4,4-trifluorobutan-1-ol hydrochloride
CID 11579221
(R)-3-Amino-4,4,4-trifluorobutan-1-ol
CID 11579222
3-Amino-2,4-difluorobutan-1-ol
CID 20479069
(S)-3-Amino-4,4,4-trifluorobutan-1-ol
CID 29931807
2-Amino-4,4,4-trifluorobutan-1-ol
CID 53416433
2-Amino-4,4-difluorobutan-1-ol
CID 64574365
2-Amino-1,4,4-trifluorobutan-1-ol
CID 87804420
(2R)-2-amino-4,4,4-trifluorobutan-1-ol
CID 88861689

Frequently Asked Questions

What is the IUPAC name of (3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium?
The IUPAC name of (3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium (CID 163841235) is (3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium.
What is the SMILES notation for (3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium?
The canonical SMILES for (3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium is NC(CC[OH+]CC(F)(F)F)C(F)(F)F.
What is the InChIKey of (3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium?
The InChIKey is OMEMVHWGNOFOOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9F6NO/c7-5(8,9)3-14-2-1-4(13)6(10,11)12/h4H,1-3,13H2/p+1.
What are the key properties of (3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium?
(3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium has a molecular weight of 226.14 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4,4,4-trifluorobutyl)-(2,2,2-trifluoroethyl)oxidanium is sourced from PubChem (CID 163841235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).