tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate

C17H21ClF3NO5 — CID 67074409

IUPACtert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate
SMILESCOC(=O)CN(CCC(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H21ClF3NO5/c1-16(2,3)27-14(23)7-8-22(10-15(24)25-4)11-5-6-13(12(18)9-11)26-17(19,20)21/h5-6,9H,7-8,10H2,1-4H3
InChIKeySRVDIGFNMNTAQJ-UHFFFAOYSA-N
MW411.80 g/mol
LogP3.95
Rot. Bonds7

About tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate

tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate (PubChem CID 67074409) has the molecular formula C17H21ClF3NO5 and a molecular weight of 411.80 g/mol. Its IUPAC name is tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate
PubChem CID67074409
Molecular FormulaC17H21ClF3NO5
Molecular Weight411.80 g/mol
Exact Mass411.11
IUPAC Nametert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate
SMILESCOC(=O)CN(CCC(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H21ClF3NO5/c1-16(2,3)27-14(23)7-8-22(10-15(24)25-4)11-5-6-13(12(18)9-11)26-17(19,20)21/h5-6,9H,7-8,10H2,1-4H3
InChIKeySRVDIGFNMNTAQJ-UHFFFAOYSA-N
XLogP3.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.80
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[3-chloro-N-(2-hydroxyethyl)-4-(trifluoromethoxy)anilino]propanoate
CID 67074007
tert-butyl 3-(3,4-dichloroanilino)propanoate;tert-butyl 3-(3,4-dichloro-N-(2-methoxy-2-oxoethyl)anilino)propanoate
CID 160936553
3-[3-chloro-N-[2-[(4-methoxy-4-oxobutyl)amino]ethyl]-4-(trifluoromethoxy)anilino]propanoic acid;dihydrochloride
CID 86652691
3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid
CID 82319809
methyl 3-[4-[bis(3-methoxy-3-oxopropyl)amino]-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 101485319
methyl 2-(4-carbamothioyl-3-chloro-N-(2-methoxy-2-oxoethyl)anilino)acetate
CID 62956800
tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate
CID 147700416
methyl 2-[N-(2-methoxy-2-oxoethyl)-4-(trifluoromethyl)anilino]acetate
CID 62956796
2-[3-chloro-4-(trifluoromethoxy)anilino]-2-methylpropanoic acid
CID 171849059
tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
CID 107336246
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246
2-chloro-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(trifluoromethoxy)benzoic acid
CID 170733210

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate?
The IUPAC name of tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate (CID 67074409) is tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate.
What is the SMILES notation for tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate?
The canonical SMILES for tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate is COC(=O)CN(CCC(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate?
The InChIKey is SRVDIGFNMNTAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3NO5/c1-16(2,3)27-14(23)7-8-22(10-15(24)25-4)11-5-6-13(12(18)9-11)26-17(19,20)21/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate?
tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate has a molecular weight of 411.80 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-chloro-N-(2-methoxy-2-oxoethyl)-4-(trifluoromethoxy)anilino]propanoate is sourced from PubChem (CID 67074409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).