1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C21H17F6NO3 — CID 154151868

IUPAC1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCNC(=O)CC1(C(=O)O)CC1(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6NO3/c1-28-16(29)10-18(17(30)31)11-19(18,12-4-2-6-14(8-12)20(22,23)24)13-5-3-7-15(9-13)21(25,26)27/h2-9H,10-11H2,1H3,(H,28,29)(H,30,31)
InChIKeyOCUOKSYMXSJLOW-UHFFFAOYSA-N
MW445.36 g/mol
LogP4.62
Rot. Bonds5

About 1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 154151868) has the molecular formula C21H17F6NO3 and a molecular weight of 445.36 g/mol. Its IUPAC name is 1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID154151868
Molecular FormulaC21H17F6NO3
Molecular Weight445.36 g/mol
Exact Mass445.11
IUPAC Name1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCNC(=O)CC1(C(=O)O)CC1(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H17F6NO3/c1-28-16(29)10-18(17(30)31)11-19(18,12-4-2-6-14(8-12)20(22,23)24)13-5-3-7-15(9-13)21(25,26)27/h2-9H,10-11H2,1H3,(H,28,29)(H,30,31)
InChIKeyOCUOKSYMXSJLOW-UHFFFAOYSA-N
XLogP4.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 154151868) is 1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is CNC(=O)CC1(C(=O)O)CC1(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OCUOKSYMXSJLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6NO3/c1-28-16(29)10-18(17(30)31)11-19(18,12-4-2-6-14(8-12)20(22,23)24)13-5-3-7-15(9-13)21(25,26)27/h2-9H,10-11H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 445.36 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methylamino)-2-oxoethyl]-2,2-bis[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 154151868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).