ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate

C18H14F5NO3 — CID 142688452

IUPACethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H14F5NO3/c1-2-27-16(26)17(19,20)12-7-9-14(10-8-12)24-15(25)11-3-5-13(6-4-11)18(21,22)23/h3-10H,2H2,1H3,(H,24,25)
InChIKeyKFOLWSSEISTSLK-UHFFFAOYSA-N
MW387.30 g/mol
LogP4.61
Rot. Bonds5

About ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate

ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate (PubChem CID 142688452) has the molecular formula C18H14F5NO3 and a molecular weight of 387.30 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate
PubChem CID142688452
Molecular FormulaC18H14F5NO3
Molecular Weight387.30 g/mol
Exact Mass387.09
IUPAC Nameethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H14F5NO3/c1-2-27-16(26)17(19,20)12-7-9-14(10-8-12)24-15(25)11-3-5-13(6-4-11)18(21,22)23/h3-10H,2H2,1H3,(H,24,25)
InChIKeyKFOLWSSEISTSLK-UHFFFAOYSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
N-[4-(2-methoxyethylamino)phenyl]-4-(trifluoromethyl)benzamide
CID 112980946
4-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 4880235
3,5-dichloro-4-ethoxy-N-[4-(trifluoromethyl)phenyl]benzamide
CID 1297495
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate
CID 162400453
ethyl 4-[(4-iodobenzoyl)amino]benzoate
CID 1372273
diethyl-[2-[[4-[[4-(trifluoromethyl)benzoyl]amino]benzoyl]amino]ethyl]azanium
CID 7972960
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate (CID 142688452) is ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate is CCOC(=O)C(F)(F)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate?
The InChIKey is KFOLWSSEISTSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F5NO3/c1-2-27-16(26)17(19,20)12-7-9-14(10-8-12)24-15(25)11-3-5-13(6-4-11)18(21,22)23/h3-10H,2H2,1H3,(H,24,25).
What are the key properties of ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate?
ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate has a molecular weight of 387.30 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate is sourced from PubChem (CID 142688452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).