methyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate

C18H16F3NO3 — CID 91219656

IUPACmethyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(C)N=O)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H16F3NO3/c1-11(22-24)15-8-3-12(10-17(23)25-2)9-16(15)13-4-6-14(7-5-13)18(19,20)21/h3-9,11H,10H2,1-2H3
InChIKeySXRQHQWESQXTLE-UHFFFAOYSA-N
MW351.32 g/mol
LogP4.92
Rot. Bonds5

About methyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate

methyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate (PubChem CID 91219656) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is methyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
PubChem CID91219656
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Namemethyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(C(C)N=O)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H16F3NO3/c1-11(22-24)15-8-3-12(10-17(23)25-2)9-16(15)13-4-6-14(7-5-13)18(19,20)21/h3-9,11H,10H2,1-2H3
InChIKeySXRQHQWESQXTLE-UHFFFAOYSA-N
XLogP4.92
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-methoxy-3-[2-[1-(methylamino)ethyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 162543583
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
methyl 2-[2-nitroso-4-(trifluoromethyl)phenyl]acetate
CID 142259735
2-[4-hydroxy-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 171369391
methyl 2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 60700981
ethyl 2-(4-amino-3-iodophenyl)acetate;ethyl 2-[4-amino-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 69338991
2-[4-[1-[(4-tert-butylcyclohexyl)amino]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57397213
methyl 2-[4-(1,1-difluoropropyl)phenyl]acetate
CID 116991957
2-[4-[4-methyl-1-(4-methylpiperidin-1-yl)pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57397214
2-[4-[1-[(3R)-3-fluoropyrrolidin-1-yl]-4-methylpentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57392293
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148
methyl 2-[3-bromo-4-(trifluoromethyl)phenyl]acetate
CID 126597178

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate (CID 91219656) is methyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate is COC(=O)Cc1ccc(C(C)N=O)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate?
The InChIKey is SXRQHQWESQXTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-11(22-24)15-8-3-12(10-17(23)25-2)9-16(15)13-4-6-14(7-5-13)18(19,20)21/h3-9,11H,10H2,1-2H3.
What are the key properties of methyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate?
methyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate has a molecular weight of 351.32 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-nitrosoethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate is sourced from PubChem (CID 91219656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).