4,4,4-trifluoro-1-(oxan-4-yl)-N-propylbutan-2-amine

C12H22F3NO — CID 62604640

IUPAC4,4,4-trifluoro-1-(oxan-4-yl)-N-propylbutan-2-amine
SMILESCCCNC(CC1CCOCC1)CC(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-2-5-16-11(9-12(13,14)15)8-10-3-6-17-7-4-10/h10-11,16H,2-9H2,1H3
InChIKeyHAQDQWBOLNNMHJ-UHFFFAOYSA-N
MW253.31 g/mol
LogP3.12
Rot. Bonds6

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

4,4,4-trifluoro-1-(oxan-4-yl)-N-propylbutan-2-amine (PubChem CID 62604640) has the molecular formula C12H22F3NO and a molecular weight of 253.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(oxan-4-yl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(oxan-4-yl)-N-propylbutan-2-amine
PubChem CID62604640
Molecular FormulaC12H22F3NO
Molecular Weight253.31 g/mol
Exact Mass253.17
IUPAC Name4,4,4-trifluoro-1-(oxan-4-yl)-N-propylbutan-2-amine
SMILESCCCNC(CC1CCOCC1)CC(F)(F)F
InChIInChI=1S/C12H22F3NO/c1-2-5-16-11(9-12(13,14)15)8-10-3-6-17-7-4-10/h10-11,16H,2-9H2,1H3
InChIKeyHAQDQWBOLNNMHJ-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 53.12
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-propylbutan-2-amine?
The IUPAC name of 4,4,4-trifluoro-1-(oxan-4-yl)-N-propylbutan-2-amine (CID 62604640) is 4,4,4-trifluoro-1-(oxan-4-yl)-N-propylbutan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(oxan-4-yl)-N-propylbutan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(oxan-4-yl)-N-propylbutan-2-amine is CCCNC(CC1CCOCC1)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(oxan-4-yl)-N-propylbutan-2-amine?
The InChIKey is HAQDQWBOLNNMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO/c1-2-5-16-11(9-12(13,14)15)8-10-3-6-17-7-4-10/h10-11,16H,2-9H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(oxan-4-yl)-N-propylbutan-2-amine?
4,4,4-trifluoro-1-(oxan-4-yl)-N-propylbutan-2-amine has a molecular weight of 253.31 g/mol, XLogP of 3.12, 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-propylbutan-2-amine is sourced from PubChem (CID 62604640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).