ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate

C12H11F6NO2 — CID 134633207

IUPACethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)c(N)cc1C(F)(F)F
InChIInChI=1S/C12H11F6NO2/c1-2-21-10(20)4-6-3-8(12(16,17)18)9(19)5-7(6)11(13,14)15/h3,5H,2,4,19H2,1H3
InChIKeyVSIWOIHNMXHKQN-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.41
Rot. Bonds3

About ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate

ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate (PubChem CID 134633207) has the molecular formula C12H11F6NO2 and a molecular weight of 315.21 g/mol. Its IUPAC name is ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
PubChem CID134633207
Molecular FormulaC12H11F6NO2
Molecular Weight315.21 g/mol
Exact Mass315.07
IUPAC Nameethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)(F)F)c(N)cc1C(F)(F)F
InChIInChI=1S/C12H11F6NO2/c1-2-21-10(20)4-6-3-8(12(16,17)18)9(19)5-7(6)11(13,14)15/h3,5H,2,4,19H2,1H3
InChIKeyVSIWOIHNMXHKQN-UHFFFAOYSA-N
XLogP3.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate
CID 134633507
ethyl 2-[5-fluoro-2,4-bis(trifluoromethyl)phenyl]acetate
CID 134631817
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
ethyl 2-[5-chloro-2-(trifluoromethyl)phenyl]acetate
CID 66765121
ethyl 2-[2-bromo-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 133097912
ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134652732
ethyl 2-[5-amino-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133098329
ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654912
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-[3-amino-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 133098254
ethyl 2-[4-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134676140
ethyl 2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 170999588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate (CID 134633207) is ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(C(F)(F)F)c(N)cc1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate?
The InChIKey is VSIWOIHNMXHKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F6NO2/c1-2-21-10(20)4-6-3-8(12(16,17)18)9(19)5-7(6)11(13,14)15/h3,5H,2,4,19H2,1H3.
What are the key properties of ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate?
ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate has a molecular weight of 315.21 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134633207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).