benzyl(methyl)azanium;2,2,2-trifluoroacetate

C10H12F3NO2 — CID 11276389

IUPACbenzyl(methyl)azanium;2,2,2-trifluoroacetate
SMILESC[NH2+]Cc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H11N.C2HF3O2/c1-9-7-8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-6,9H,7H2,1H3;(H,6,7)
InChIKeyTWMOFBLXTDTGNO-UHFFFAOYSA-N
MW235.21 g/mol
LogP-0.32
Rot. Bonds2

About benzyl(methyl)azanium;2,2,2-trifluoroacetate

benzyl(methyl)azanium;2,2,2-trifluoroacetate (PubChem CID 11276389) has the molecular formula C10H12F3NO2 and a molecular weight of 235.21 g/mol. Its IUPAC name is benzyl(methyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebenzyl(methyl)azanium;2,2,2-trifluoroacetate
PubChem CID11276389
Molecular FormulaC10H12F3NO2
Molecular Weight235.21 g/mol
Exact Mass235.08
IUPAC Namebenzyl(methyl)azanium;2,2,2-trifluoroacetate
SMILESC[NH2+]Cc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H11N.C2HF3O2/c1-9-7-8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-6,9H,7H2,1H3;(H,6,7)
InChIKeyTWMOFBLXTDTGNO-UHFFFAOYSA-N
XLogP-0.32
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Benzylamino)acetic acid
CID 86965
N-(Phenylmethyl)-beta-alanine ethyl ester
CID 90196
2-Fluoro-N-methylbenzylamine
CID 2060842
Benzenemethanamine, N-methyl-4-(trifluoromethyl)-
CID 485420
Benzenemethanamine, N-(phenylmethyl)-, acetate (1:1)
CID 174893
((2,6-Difluorophenyl)methyl)(methyl)amine
CID 16790114
N-Benzyl-beta-alanine
CID 225173
methyl N-benzylcarbamate
CID 232620
Methyl 3-(N-benzylamino)propionate
CID 423871
Benzenemethanamine, 3-fluoro-N-methyl-
CID 457577
Benzenemethanamine, N-methyl-3-(trifluoromethyl)-
CID 485414
1-(4-fluorophenyl)-N-methylmethanamine
CID 736860

Frequently Asked Questions

What is the IUPAC name of benzyl(methyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of benzyl(methyl)azanium;2,2,2-trifluoroacetate (CID 11276389) is benzyl(methyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for benzyl(methyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for benzyl(methyl)azanium;2,2,2-trifluoroacetate is C[NH2+]Cc1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of benzyl(methyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is TWMOFBLXTDTGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C2HF3O2/c1-9-7-8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-6,9H,7H2,1H3;(H,6,7).
What are the key properties of benzyl(methyl)azanium;2,2,2-trifluoroacetate?
benzyl(methyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 235.21 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(methyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11276389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).