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

C12H19F6NO — CID 103311872

IUPACN-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)-3-(trifluoromethyl)butan-2-amine
SMILESCCNC(CC1CCOCC1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H19F6NO/c1-2-19-9(7-8-3-5-20-6-4-8)10(11(13,14)15)12(16,17)18/h8-10,19H,2-7H2,1H3
InChIKeyRMCIBDSWTNFQKF-UHFFFAOYSA-N
MW307.28 g/mol
LogP3.52
Rot. Bonds5

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

N-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)-3-(trifluoromethyl)butan-2-amine (PubChem CID 103311872) has the molecular formula C12H19F6NO and a molecular weight of 307.28 g/mol. Its IUPAC name is N-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound NameN-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)-3-(trifluoromethyl)butan-2-amine
PubChem CID103311872
Molecular FormulaC12H19F6NO
Molecular Weight307.28 g/mol
Exact Mass307.14
IUPAC NameN-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)-3-(trifluoromethyl)butan-2-amine
SMILESCCNC(CC1CCOCC1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H19F6NO/c1-2-19-9(7-8-3-5-20-6-4-8)10(11(13,14)15)12(16,17)18/h8-10,19H,2-7H2,1H3
InChIKeyRMCIBDSWTNFQKF-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of N-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)-3-(trifluoromethyl)butan-2-amine (CID 103311872) is N-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for N-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for N-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)-3-(trifluoromethyl)butan-2-amine is CCNC(CC1CCOCC1)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)-3-(trifluoromethyl)butan-2-amine?
The InChIKey is RMCIBDSWTNFQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F6NO/c1-2-19-9(7-8-3-5-20-6-4-8)10(11(13,14)15)12(16,17)18/h8-10,19H,2-7H2,1H3.
What are the key properties of N-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)-3-(trifluoromethyl)butan-2-amine?
N-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)-3-(trifluoromethyl)butan-2-amine has a molecular weight of 307.28 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4,4,4-trifluoro-1-(oxan-4-yl)-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103311872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).