1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine

C5H7F6N — CID 170343453

IUPAC1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine
SMILESCNC(F)(C(C)(F)F)C(F)(F)F
InChIInChI=1S/C5H7F6N/c1-3(6,7)4(8,12-2)5(9,10)11/h12H,1-2H3
InChIKeySYYURTMDPMUVBS-UHFFFAOYSA-N
MW195.11 g/mol
LogP2.09
Rot. Bonds2

About 1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine

1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine (PubChem CID 170343453) has the molecular formula C5H7F6N and a molecular weight of 195.11 g/mol. Its IUPAC name is 1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine.

Molecular Properties

Compound Name1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine
PubChem CID170343453
Molecular FormulaC5H7F6N
Molecular Weight195.11 g/mol
Exact Mass195.05
IUPAC Name1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine
SMILESCNC(F)(C(C)(F)F)C(F)(F)F
InChIInChI=1S/C5H7F6N/c1-3(6,7)4(8,12-2)5(9,10)11/h12H,1-2H3
InChIKeySYYURTMDPMUVBS-UHFFFAOYSA-N
XLogP2.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.11
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine?
The IUPAC name of 1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine (CID 170343453) is 1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine.
What is the SMILES notation for 1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine?
The canonical SMILES for 1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine is CNC(F)(C(C)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine?
The InChIKey is SYYURTMDPMUVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F6N/c1-3(6,7)4(8,12-2)5(9,10)11/h12H,1-2H3.
What are the key properties of 1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine?
1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine has a molecular weight of 195.11 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,3,3-hexafluoro-N-methylbutan-2-amine is sourced from PubChem (CID 170343453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).