N-methylaniline;2,2,2-trifluoroacetic acid

C9H10F3NO2 — CID 11806238

IUPACN-methylaniline;2,2,2-trifluoroacetic acid
SMILESCNc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9N.C2HF3O2/c1-8-7-5-3-2-4-6-7;3-2(4,5)1(6)7/h2-6,8H,1H3;(H,6,7)
InChIKeyTXXJGCVOHDSYBC-UHFFFAOYSA-N
MW221.18 g/mol
LogP2.36
Rot. Bonds1

About N-methylaniline;2,2,2-trifluoroacetic acid

N-methylaniline;2,2,2-trifluoroacetic acid (PubChem CID 11806238) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is N-methylaniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methylaniline;2,2,2-trifluoroacetic acid
PubChem CID11806238
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC NameN-methylaniline;2,2,2-trifluoroacetic acid
SMILESCNc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9N.C2HF3O2/c1-8-7-5-3-2-4-6-7;3-2(4,5)1(6)7/h2-6,8H,1H3;(H,6,7)
InChIKeyTXXJGCVOHDSYBC-UHFFFAOYSA-N
XLogP2.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methylaniline;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methylaniline;2,2,2-trifluoroacetic acid (CID 11806238) is N-methylaniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methylaniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methylaniline;2,2,2-trifluoroacetic acid is CNc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methylaniline;2,2,2-trifluoroacetic acid?
The InChIKey is TXXJGCVOHDSYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C2HF3O2/c1-8-7-5-3-2-4-6-7;3-2(4,5)1(6)7/h2-6,8H,1H3;(H,6,7).
What are the key properties of N-methylaniline;2,2,2-trifluoroacetic acid?
N-methylaniline;2,2,2-trifluoroacetic acid has a molecular weight of 221.18 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylaniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11806238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).