4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid

C11H13F4NO2 — CID 154727835

IUPAC4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid
SMILESCC(C)(F)c1ccc(N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12FN.C2HF3O2/c1-9(2,10)7-3-5-8(11)6-4-7;3-2(4,5)1(6)7/h3-6H,11H2,1-2H3;(H,6,7)
InChIKeyMYUZEAPBLBUYIC-UHFFFAOYSA-N
MW267.22 g/mol
LogP3.11
Rot. Bonds1

About 4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid

4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid (PubChem CID 154727835) has the molecular formula C11H13F4NO2 and a molecular weight of 267.22 g/mol. Its IUPAC name is 4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid
PubChem CID154727835
Molecular FormulaC11H13F4NO2
Molecular Weight267.22 g/mol
Exact Mass267.09
IUPAC Name4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid
SMILESCC(C)(F)c1ccc(N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12FN.C2HF3O2/c1-9(2,10)7-3-5-8(11)6-4-7;3-2(4,5)1(6)7/h3-6H,11H2,1-2H3;(H,6,7)
InChIKeyMYUZEAPBLBUYIC-UHFFFAOYSA-N
XLogP3.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid (CID 154727835) is 4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid is CC(C)(F)c1ccc(N)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid?
The InChIKey is MYUZEAPBLBUYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN.C2HF3O2/c1-9(2,10)7-3-5-8(11)6-4-7;3-2(4,5)1(6)7/h3-6H,11H2,1-2H3;(H,6,7).
What are the key properties of 4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid?
4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid has a molecular weight of 267.22 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154727835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).