1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine

C12H16F3NO — CID 54929405

IUPAC1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-2-10(16)6-9-4-3-5-11(7-9)17-8-12(13,14)15/h3-5,7,10H,2,6,8,16H2,1H3
InChIKeyGUSADZJLVPEBBE-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.91
Rot. Bonds5

About 1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine

1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine (PubChem CID 54929405) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine
PubChem CID54929405
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-2-10(16)6-9-4-3-5-11(7-9)17-8-12(13,14)15/h3-5,7,10H,2,6,8,16H2,1H3
InChIKeyGUSADZJLVPEBBE-UHFFFAOYSA-N
XLogP2.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79621115
methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 138985988
methyl 3-[3-(2-aminobutyl)phenoxy]-2,2-dimethylpropanoate
CID 79620949
1-(3-prop-2-ynoxyphenyl)butan-2-amine
CID 60907609
1-[3-(3-ethylsulfonylpropoxy)phenyl]butan-2-amine
CID 65095474
1-[3-(pyrimidin-2-ylmethoxy)phenyl]butan-2-amine
CID 62699406
1-[3-(3-methoxy-3-methylbutoxy)phenyl]butan-2-amine
CID 103036253
[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride
CID 131887014
1-[3-[2-(diethylamino)ethoxy]phenyl]butan-2-amine
CID 54929499
1-[3-(3-methylbut-2-enoxy)phenyl]butan-2-amine
CID 54929170
1-(3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103214941
1-[3-(cyclobutylmethoxy)phenyl]butan-2-amine
CID 65459310

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine (CID 54929405) is 1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine is CCC(N)Cc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine?
The InChIKey is GUSADZJLVPEBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-2-10(16)6-9-4-3-5-11(7-9)17-8-12(13,14)15/h3-5,7,10H,2,6,8,16H2,1H3.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine?
1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine has a molecular weight of 247.26 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 54929405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).