1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine

C13H16F5NO — CID 63320732

IUPAC1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F5NO/c1-2-9(19)5-8-3-4-11(20-7-12(14)15)10(6-8)13(16,17)18/h3-4,6,9,12H,2,5,7,19H2,1H3
InChIKeyHLEUEVBFTNBJAM-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.63
Rot. Bonds6

About 1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine

1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 63320732) has the molecular formula C13H16F5NO and a molecular weight of 297.27 g/mol. Its IUPAC name is 1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
PubChem CID63320732
Molecular FormulaC13H16F5NO
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCC(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C13H16F5NO/c1-2-9(19)5-8-3-4-11(20-7-12(14)15)10(6-8)13(16,17)18/h3-4,6,9,12H,2,5,7,19H2,1H3
InChIKeyHLEUEVBFTNBJAM-UHFFFAOYSA-N
XLogP3.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 55205483
1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
CID 170890489
1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 81114854
1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63320471
1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 114476313
methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320518
2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile
CID 63320250
1-(3-tert-butyl-4-ethoxyphenyl)butan-2-amine
CID 170889673
1-[3-fluoro-4-(trifluoromethoxy)phenyl]butan-2-amine
CID 170889505
1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320382
1-[4-(methoxymethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 65364910
[4-(2-ethylhexoxy)-3-(trifluoromethyl)phenyl]methanamine
CID 63484790

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of 1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine (CID 63320732) is 1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for 1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine is CCC(N)Cc1ccc(OCC(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is HLEUEVBFTNBJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NO/c1-2-9(19)5-8-3-4-11(20-7-12(14)15)10(6-8)13(16,17)18/h3-4,6,9,12H,2,5,7,19H2,1H3.
What are the key properties of 1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine?
1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 297.27 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 63320732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).