methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate

C14H12F3NO2S — CID 82887799

IUPACmethyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2cc(F)cc(F)c2F)s1
InChIInChI=1S/C14H12F3NO2S/c1-20-13(19)6-9-2-3-10(21-9)7-18-12-5-8(15)4-11(16)14(12)17/h2-5,18H,6-7H2,1H3
InChIKeyMGETXUMPRUMZHS-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.49
Rot. Bonds5

About methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate

methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate (PubChem CID 82887799) has the molecular formula C14H12F3NO2S and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate
PubChem CID82887799
Molecular FormulaC14H12F3NO2S
Molecular Weight315.32 g/mol
Exact Mass315.05
IUPAC Namemethyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate
SMILESCOC(=O)Cc1ccc(CNc2cc(F)cc(F)c2F)s1
InChIInChI=1S/C14H12F3NO2S/c1-20-13(19)6-9-2-3-10(21-9)7-18-12-5-8(15)4-11(16)14(12)17/h2-5,18H,6-7H2,1H3
InChIKeyMGETXUMPRUMZHS-UHFFFAOYSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-[(2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894694
methyl 2-[5-[(4-chloro-2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82894934
methyl 2-[5-[(3-fluoro-2-methylanilino)methyl]thiophen-2-yl]acetate
CID 82894432
methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82886294
methyl 2-[5-(2,4,6-trifluorobenzoyl)thiophen-2-yl]acetate
CID 82885826
2-[[5-(2-methoxy-2-oxoethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82886705
methyl 2-[5-[(2-chloro-4-iodoanilino)methyl]thiophen-2-yl]acetate
CID 82894492
methyl 2-[5-[(5-bromo-2-methoxyanilino)methyl]thiophen-2-yl]acetate
CID 82887609
methyl 2-[5-[(2-chloro-5-methoxyanilino)methyl]thiophen-2-yl]acetate
CID 82887614
methyl 2-[5-[[(6-fluoro-3-pyridinyl)amino]methyl]thiophen-2-yl]acetate
CID 103949613
methyl 2-[5-[[2-(dimethylamino)anilino]methyl]thiophen-2-yl]acetate
CID 82887111
methyl 2-[5-[(4-bromo-2,6-dimethylanilino)methyl]thiophen-2-yl]acetate
CID 82887380

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate?
The IUPAC name of methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate (CID 82887799) is methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate.
What is the SMILES notation for methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate?
The canonical SMILES for methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate is COC(=O)Cc1ccc(CNc2cc(F)cc(F)c2F)s1.
What is the InChIKey of methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate?
The InChIKey is MGETXUMPRUMZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2S/c1-20-13(19)6-9-2-3-10(21-9)7-18-12-5-8(15)4-11(16)14(12)17/h2-5,18H,6-7H2,1H3.
What are the key properties of methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate?
methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate has a molecular weight of 315.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(2,3,5-trifluoroanilino)methyl]thiophen-2-yl]acetate is sourced from PubChem (CID 82887799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).