4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine

C11H13F4NO — CID 107656388

IUPAC4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine
SMILESCc1cccc(OC(C(C)N)C(F)(F)F)c1F
InChIInChI=1S/C11H13F4NO/c1-6-4-3-5-8(9(6)12)17-10(7(2)16)11(13,14)15/h3-5,7,10H,16H2,1-2H3
InChIKeyGXAGYMYRVXSYOQ-UHFFFAOYSA-N
MW251.22 g/mol
LogP2.79
Rot. Bonds3

About 4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine

4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine (PubChem CID 107656388) has the molecular formula C11H13F4NO and a molecular weight of 251.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine
PubChem CID107656388
Molecular FormulaC11H13F4NO
Molecular Weight251.22 g/mol
Exact Mass251.09
IUPAC Name4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine
SMILESCc1cccc(OC(C(C)N)C(F)(F)F)c1F
InChIInChI=1S/C11H13F4NO/c1-6-4-3-5-8(9(6)12)17-10(7(2)16)11(13,14)15/h3-5,7,10H,16H2,1-2H3
InChIKeyGXAGYMYRVXSYOQ-UHFFFAOYSA-N
XLogP2.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-2-fluorophenoxy)-4,4,4-trifluorobutan-2-amine
CID 116688803
1-(4-chlorophenyl)-1-(2-fluoro-3-methylphenoxy)propan-2-amine
CID 107656348
1-(2-chlorophenyl)-1-(2-fluoro-3-methylphenoxy)propan-2-amine
CID 107656218
3-(5-bromo-2,3-difluorophenoxy)-4,4,4-trifluorobutan-2-amine
CID 107097736
2-(2-fluoro-3-methylphenoxy)-3-methyl-1-phenylbutan-1-amine
CID 107657103
4-[1-(2-fluoro-3-methylphenoxy)ethyl]aniline
CID 107656372
2-(2-fluoro-3-methylphenoxy)propanoic acid
CID 107655000
(1R)-1-[2-fluoro-6-(2-fluoro-3-methylphenoxy)phenyl]ethanamine
CID 107658794
chloromethane;2-fluoro-1,3-dimethylbenzene
CID 144572529
2-(2-fluoro-3-methylphenoxy)-6-propan-2-yloxyaniline
CID 107655528
2-(2-fluoro-3-methylphenoxy)-2-(4-fluorophenyl)ethanamine
CID 107656314
3-(2-fluoro-3-methylphenoxy)-2-methylpropan-1-amine
CID 107659711

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine?
The IUPAC name of 4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine (CID 107656388) is 4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine.
What is the SMILES notation for 4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine?
The canonical SMILES for 4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine is Cc1cccc(OC(C(C)N)C(F)(F)F)c1F.
What is the InChIKey of 4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine?
The InChIKey is GXAGYMYRVXSYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO/c1-6-4-3-5-8(9(6)12)17-10(7(2)16)11(13,14)15/h3-5,7,10H,16H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine?
4,4,4-trifluoro-3-(2-fluoro-3-methylphenoxy)butan-2-amine has a molecular weight of 251.22 g/mol, XLogP of 2.79, 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-3-(2-fluoro-3-methylphenoxy)butan-2-amine is sourced from PubChem (CID 107656388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).