benzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine

C12H16F3NO2 — CID 174431594

IUPACbenzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine
SMILESCN(C)C.O=C(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3O2.C3H9N/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7;1-4(2)3/h1-5H,6H2;1-3H3
InChIKeyXHJFLFZSHIDZIU-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.47
Rot. Bonds2

About benzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine

benzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine (PubChem CID 174431594) has the molecular formula C12H16F3NO2 and a molecular weight of 263.26 g/mol. Its IUPAC name is benzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine.

Molecular Properties

Compound Namebenzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine
PubChem CID174431594
Molecular FormulaC12H16F3NO2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Namebenzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine
SMILESCN(C)C.O=C(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C9H7F3O2.C3H9N/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7;1-4(2)3/h1-5H,6H2;1-3H3
InChIKeyXHJFLFZSHIDZIU-UHFFFAOYSA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine?
The IUPAC name of benzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine (CID 174431594) is benzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine.
What is the SMILES notation for benzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine?
The canonical SMILES for benzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine is CN(C)C.O=C(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine?
The InChIKey is XHJFLFZSHIDZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O2.C3H9N/c10-9(11,12)8(13)14-6-7-4-2-1-3-5-7;1-4(2)3/h1-5H,6H2;1-3H3.
What are the key properties of benzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine?
benzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine has a molecular weight of 263.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2,2-trifluoroacetate;N,N-dimethylmethanamine is sourced from PubChem (CID 174431594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).