methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate

C16H14F3NO3 — CID 154815090

IUPACmethyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1N
InChIInChI=1S/C16H14F3NO3/c1-22-15(21)9-12-3-2-11(8-14(12)20)10-4-6-13(7-5-10)23-16(17,18)19/h2-8H,9,20H2,1H3
InChIKeyWMEOEOBHERJCNS-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.55
Rot. Bonds4

About methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate

methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate (PubChem CID 154815090) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
PubChem CID154815090
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Namemethyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1N
InChIInChI=1S/C16H14F3NO3/c1-22-15(21)9-12-3-2-11(8-14(12)20)10-4-6-13(7-5-10)23-16(17,18)19/h2-8H,9,20H2,1H3
InChIKeyWMEOEOBHERJCNS-UHFFFAOYSA-N
XLogP3.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999181
methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
CID 170998361
2-amino-4-[4-(trifluoromethoxy)phenyl]phenol
CID 162558400
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
methyl 2-(2-amino-4-fluorophenyl)acetate
CID 54072159
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187
methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate
CID 170999391
2-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134626173
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
methyl 2-[3-hydroxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997161
2-propoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 59820872
methyl 2-[2-ethoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170998049

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate (CID 154815090) is methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate is COC(=O)Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1N.
What is the InChIKey of methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate?
The InChIKey is WMEOEOBHERJCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-22-15(21)9-12-3-2-11(8-14(12)20)10-4-6-13(7-5-10)23-16(17,18)19/h2-8H,9,20H2,1H3.
What are the key properties of methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate?
methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate has a molecular weight of 325.29 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate is sourced from PubChem (CID 154815090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).