[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate

C11H9F6NO2 — CID 87099816

IUPAC[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate
SMILESNC(COC(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F6NO2/c12-10(13,14)7-3-1-2-6(4-7)8(18)5-20-9(19)11(15,16)17/h1-4,8H,5,18H2
InChIKeyVBVSEFTWLWQAQN-UHFFFAOYSA-N
MW301.19 g/mol
LogP2.81
Rot. Bonds3

About [2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate

[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate (PubChem CID 87099816) has the molecular formula C11H9F6NO2 and a molecular weight of 301.19 g/mol. Its IUPAC name is [2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate
PubChem CID87099816
Molecular FormulaC11H9F6NO2
Molecular Weight301.19 g/mol
Exact Mass301.05
IUPAC Name[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate
SMILESNC(COC(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F6NO2/c12-10(13,14)7-3-1-2-6(4-7)8(18)5-20-9(19)11(15,16)17/h1-4,8H,5,18H2
InChIKeyVBVSEFTWLWQAQN-UHFFFAOYSA-N
XLogP2.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-propan-2-yloxy-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 166520305
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
(4S)-4-amino-4-[3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171226401
2-nitro-1-[3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 68646447
(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206817
3-amino-N-ethoxy-N-ethyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 174935648
ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
CID 64612931
2-phenyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43825128
(3S)-3-amino-N-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]propanamide;methane
CID 160866666
2-(4-methylcyclohexyl)oxy-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 45253532
2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid
CID 11302891
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433

Frequently Asked Questions

What is the IUPAC name of [2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate (CID 87099816) is [2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate is NC(COC(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate?
The InChIKey is VBVSEFTWLWQAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6NO2/c12-10(13,14)7-3-1-2-6(4-7)8(18)5-20-9(19)11(15,16)17/h1-4,8H,5,18H2.
What are the key properties of [2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate?
[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 301.19 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87099816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).