(2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate

C17H17F6NO6 — CID 89330866

IUPAC(2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate
SMILESCOc1cc(C(C)NC(=O)C(F)(F)F)ccc1OCCCC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C17H17F6NO6/c1-9(24-14(26)16(18,19)20)10-5-6-11(12(8-10)28-2)29-7-3-4-13(25)30-15(27)17(21,22)23/h5-6,8-9H,3-4,7H2,1-2H3,(H,24,26)
InChIKeyYJXXYAPHXHHCKC-UHFFFAOYSA-N
MW445.31 g/mol
LogP3.23
Rot. Bonds8

About (2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate

(2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate (PubChem CID 89330866) has the molecular formula C17H17F6NO6 and a molecular weight of 445.31 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate
PubChem CID89330866
Molecular FormulaC17H17F6NO6
Molecular Weight445.31 g/mol
Exact Mass445.10
IUPAC Name(2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate
SMILESCOc1cc(C(C)NC(=O)C(F)(F)F)ccc1OCCCC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C17H17F6NO6/c1-9(24-14(26)16(18,19)20)10-5-6-11(12(8-10)28-2)29-7-3-4-13(25)30-15(27)17(21,22)23/h5-6,8-9H,3-4,7H2,1-2H3,(H,24,26)
InChIKeyYJXXYAPHXHHCKC-UHFFFAOYSA-N
XLogP3.23
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[(1S)-1-(4-formyl-3-methoxyphenyl)ethyl]acetamide
CID 118337551
1-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 55809027
2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbutanamide
CID 79805617
(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide
CID 119296501
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 119722950
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 63664640
2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]-3-methylpentanamide
CID 119736427
2,6-difluoro-N-[(1S)-1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]benzamide
CID 51954351
(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119722949
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-3,5-dimethylbenzamide
CID 55748439

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate (CID 89330866) is (2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate is COc1cc(C(C)NC(=O)C(F)(F)F)ccc1OCCCC(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate?
The InChIKey is YJXXYAPHXHHCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6NO6/c1-9(24-14(26)16(18,19)20)10-5-6-11(12(8-10)28-2)29-7-3-4-13(25)30-15(27)17(21,22)23/h5-6,8-9H,3-4,7H2,1-2H3,(H,24,26).
What are the key properties of (2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate?
(2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate has a molecular weight of 445.31 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[2-methoxy-4-[1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenoxy]butanoate is sourced from PubChem (CID 89330866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).