methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate

C12H10F3NO3 — CID 170470373

IUPACmethyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C12H10F3NO3/c1-18-11(17)4-2-3-8-7-9(5-6-10(8)16)19-12(13,14)15/h5-7H,4,16H2,1H3
InChIKeyNVSWTQNYCOILRG-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.08
Rot. Bonds2

About methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate

methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate (PubChem CID 170470373) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate
PubChem CID170470373
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Namemethyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C12H10F3NO3/c1-18-11(17)4-2-3-8-7-9(5-6-10(8)16)19-12(13,14)15/h5-7H,4,16H2,1H3
InChIKeyNVSWTQNYCOILRG-UHFFFAOYSA-N
XLogP2.08
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate
CID 170470301
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470102
methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate
CID 170468980
methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 154815090
methyl 4-[2-(hydrazinecarbonyl)-4-methoxyphenyl]but-3-ynoate
CID 170470349
2-[4-(methylamino)but-1-ynyl]-5-(trifluoromethoxy)aniline
CID 170465206
methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999181
methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate
CID 170999391
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187
methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
CID 170998361
methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170469999

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate?
The IUPAC name of methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate (CID 170470373) is methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate.
What is the SMILES notation for methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate?
The canonical SMILES for methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate is COC(=O)CC#Cc1cc(OC(F)(F)F)ccc1N.
What is the InChIKey of methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate?
The InChIKey is NVSWTQNYCOILRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-18-11(17)4-2-3-8-7-9(5-6-10(8)16)19-12(13,14)15/h5-7H,4,16H2,1H3.
What are the key properties of methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate?
methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate has a molecular weight of 273.21 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate is sourced from PubChem (CID 170470373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).