[amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate

C16H11F6NO3 — CID 118413748

IUPAC[amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11F6NO3/c17-15(18,19)10-2-1-3-12(8-10)25-11-6-4-9(5-7-11)13(23)26-14(24)16(20,21)22/h1-8,13H,23H2
InChIKeyONZURMLKYULNLK-UHFFFAOYSA-N
MW379.26 g/mol
LogP4.56
Rot. Bonds4

About [amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate

[amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate (PubChem CID 118413748) has the molecular formula C16H11F6NO3 and a molecular weight of 379.26 g/mol. Its IUPAC name is [amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate
PubChem CID118413748
Molecular FormulaC16H11F6NO3
Molecular Weight379.26 g/mol
Exact Mass379.06
IUPAC Name[amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate
SMILESNC(OC(=O)C(F)(F)F)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H11F6NO3/c17-15(18,19)10-2-1-3-12(8-10)25-11-6-4-9(5-7-11)13(23)26-14(24)16(20,21)22/h1-8,13H,23H2
InChIKeyONZURMLKYULNLK-UHFFFAOYSA-N
XLogP4.56
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 2760750
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CID 4268945
CID 71146552
CID 71146552
[4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid
CID 142798495
2-amino-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethanesulfonic acid
CID 11302891
3-[3-(trifluoromethyl)phenoxy]phenol
CID 15667768
[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl] 2,2,2-trifluoroacetate
CID 87099816
3-[3-(trifluoromethyl)phenoxy]benzohydrazide
CID 69484751
4-amino-3-methoxy-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]butanamide;hydrochloride
CID 120592787
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
2-cyano-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 168520366

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate?
The IUPAC name of [amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate (CID 118413748) is [amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate is NC(OC(=O)C(F)(F)F)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate?
The InChIKey is ONZURMLKYULNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6NO3/c17-15(18,19)10-2-1-3-12(8-10)25-11-6-4-9(5-7-11)13(23)26-14(24)16(20,21)22/h1-8,13H,23H2.
What are the key properties of [amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate?
[amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate has a molecular weight of 379.26 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[3-(trifluoromethyl)phenoxy]phenyl]methyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118413748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).