4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine

C9H16F3NO — CID 62604263

IUPAC4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine
SMILESNC(CC1CCOCC1)CC(F)(F)F
InChIInChI=1S/C9H16F3NO/c10-9(11,12)6-8(13)5-7-1-3-14-4-2-7/h7-8H,1-6,13H2
InChIKeyYGCXSCYDSKVNQQ-UHFFFAOYSA-N
MW211.23 g/mol
LogP2.08
Rot. Bonds3

About 4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine

4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine (PubChem CID 62604263) has the molecular formula C9H16F3NO and a molecular weight of 211.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine
PubChem CID62604263
Molecular FormulaC9H16F3NO
Molecular Weight211.23 g/mol
Exact Mass211.12
IUPAC Name4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine
SMILESNC(CC1CCOCC1)CC(F)(F)F
InChIInChI=1S/C9H16F3NO/c10-9(11,12)6-8(13)5-7-1-3-14-4-2-7/h7-8H,1-6,13H2
InChIKeyYGCXSCYDSKVNQQ-UHFFFAOYSA-N
XLogP2.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 52.08
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)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine (CID 62604263) is 4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine is NC(CC1CCOCC1)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine?
The InChIKey is YGCXSCYDSKVNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO/c10-9(11,12)6-8(13)5-7-1-3-14-4-2-7/h7-8H,1-6,13H2.
What are the key properties of 4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine?
4,4,4-trifluoro-1-(oxan-4-yl)butan-2-amine has a molecular weight of 211.23 g/mol, XLogP of 2.08, 3 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)butan-2-amine is sourced from PubChem (CID 62604263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).