acetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride

C25H25F10N3O — CID 165023692

IUPACacetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride
SMILESCC=O.Cc1cc(C(c2ccc(N)c(C(F)(F)F)c2)C(F)(F)F)ccc1N.F.Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H14F6N2.C7H6F3N.C2H4O.FH/c1-8-6-9(2-4-12(8)23)14(16(20,21)22)10-3-5-13(24)11(7-10)15(17,18)19;8-7(9,10)5-3-1-2-4-6(5)11;1-2-3;/h2-7,14H,23-24H2,1H3;1-4H,11H2;2H,1H3;1H
InChIKeyLNVJONSLGHRVTL-UHFFFAOYSA-N
MW573.48 g/mol
LogP7.52
Rot. Bonds2

About acetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride

acetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride (PubChem CID 165023692) has the molecular formula C25H25F10N3O and a molecular weight of 573.48 g/mol. Its IUPAC name is acetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride.

Molecular Properties

Compound Nameacetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride
PubChem CID165023692
Molecular FormulaC25H25F10N3O
Molecular Weight573.48 g/mol
Exact Mass573.18
IUPAC Nameacetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride
SMILESCC=O.Cc1cc(C(c2ccc(N)c(C(F)(F)F)c2)C(F)(F)F)ccc1N.F.Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H14F6N2.C7H6F3N.C2H4O.FH/c1-8-6-9(2-4-12(8)23)14(16(20,21)22)10-3-5-13(24)11(7-10)15(17,18)19;8-7(9,10)5-3-1-2-4-6(5)11;1-2-3;/h2-7,14H,23-24H2,1H3;1-4H,11H2;2H,1H3;1H
InChIKeyLNVJONSLGHRVTL-UHFFFAOYSA-N
XLogP7.52
TPSA95.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.48
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride?
The IUPAC name of acetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride (CID 165023692) is acetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride.
What is the SMILES notation for acetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride?
The canonical SMILES for acetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride is CC=O.Cc1cc(C(c2ccc(N)c(C(F)(F)F)c2)C(F)(F)F)ccc1N.F.Nc1ccccc1C(F)(F)F.
What is the InChIKey of acetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride?
The InChIKey is LNVJONSLGHRVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N2.C7H6F3N.C2H4O.FH/c1-8-6-9(2-4-12(8)23)14(16(20,21)22)10-3-5-13(24)11(7-10)15(17,18)19;8-7(9,10)5-3-1-2-4-6(5)11;1-2-3;/h2-7,14H,23-24H2,1H3;1-4H,11H2;2H,1H3;1H.
What are the key properties of acetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride?
acetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride has a molecular weight of 573.48 g/mol, XLogP of 7.52, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;4-[1-[4-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]-2-methylaniline;2-(trifluoromethyl)aniline;hydrofluoride is sourced from PubChem (CID 165023692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).