4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine

C13H21F6NO — CID 103311871

IUPAC4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine
SMILESCCCNC(CC1CCOCC1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H21F6NO/c1-2-5-20-10(8-9-3-6-21-7-4-9)11(12(14,15)16)13(17,18)19/h9-11,20H,2-8H2,1H3
InChIKeyZRCXUDZPCYAJAO-UHFFFAOYSA-N
MW321.31 g/mol
LogP3.91
Rot. Bonds6

About 4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine

4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine (PubChem CID 103311871) has the molecular formula C13H21F6NO and a molecular weight of 321.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine
PubChem CID103311871
Molecular FormulaC13H21F6NO
Molecular Weight321.31 g/mol
Exact Mass321.15
IUPAC Name4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine
SMILESCCCNC(CC1CCOCC1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H21F6NO/c1-2-5-20-10(8-9-3-6-21-7-4-9)11(12(14,15)16)13(17,18)19/h9-11,20H,2-8H2,1H3
InChIKeyZRCXUDZPCYAJAO-UHFFFAOYSA-N
XLogP3.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine (CID 103311871) is 4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine is CCCNC(CC1CCOCC1)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine?
The InChIKey is ZRCXUDZPCYAJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F6NO/c1-2-5-20-10(8-9-3-6-21-7-4-9)11(12(14,15)16)13(17,18)19/h9-11,20H,2-8H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine?
4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine has a molecular weight of 321.31 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(oxan-4-yl)-N-propyl-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103311871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).