[1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate

C25H28F3NO2 — CID 19844177

IUPAC[1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate
SMILESCC(=O)[O-].Cc1ccc(C([NH3+])CCCc2cc(C(F)(F)F)cc3ccccc23)cc1C
InChIInChI=1S/C23H24F3N.C2H4O2/c1-15-10-11-19(12-16(15)2)22(27)9-5-7-18-14-20(23(24,25)26)13-17-6-3-4-8-21(17)18;1-2(3)4/h3-4,6,8,10-14,22H,5,7,9,27H2,1-2H3;1H3,(H,3,4)
InChIKeyLNDLMKPCYGHANC-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.54
Rot. Bonds5

About [1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate

[1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate (PubChem CID 19844177) has the molecular formula C25H28F3NO2 and a molecular weight of 431.50 g/mol. Its IUPAC name is [1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate.

Molecular Properties

Compound Name[1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate
PubChem CID19844177
Molecular FormulaC25H28F3NO2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name[1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate
SMILESCC(=O)[O-].Cc1ccc(C([NH3+])CCCc2cc(C(F)(F)F)cc3ccccc23)cc1C
InChIInChI=1S/C23H24F3N.C2H4O2/c1-15-10-11-19(12-16(15)2)22(27)9-5-7-18-14-20(23(24,25)26)13-17-6-3-4-8-21(17)18;1-2(3)4/h3-4,6,8,10-14,22H,5,7,9,27H2,1-2H3;1H3,(H,3,4)
InChIKeyLNDLMKPCYGHANC-UHFFFAOYSA-N
XLogP4.54
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

sodium (E)-2-amino-5-(2,4-difluorophenyl)-5-naphthalen-2-ylpent-4-enoate
CID 44277606
sodium (E,2S)-2-amino-5-(2,4-difluorophenyl)-5-naphthalen-2-ylpent-4-enoate
CID 44277656
2-[1-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]ethylamino]acetic acid
CID 147608106
(1S)-1-anthracen-9-yl-2,2,2-trifluoroethanamine
CID 66512030
1-(2-Anthryl)ethylamine
CID 20064358
N-[2-(cyclohexen-1-yl)-1-naphthalen-2-ylethyl]-2,2,2-trifluoroacetamide
CID 49858887
1, N-[(2-naphthalenyl)methyl]-N'-[[3-[(2-naphthalenyl)methyl]amino]propyl]-, tris(trifluoroacetate)
CID 391185
1-(2-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 44543493
1-(3-methylphenyl)-N-(naphthalen-1-ylmethyl)methanamine;2,2,2-trifluoroacetic acid
CID 44543494
N-[(2,5-difluorophenyl)methyl]-1-naphthalen-1-ylmethanamine;2,2,2-trifluoroacetic acid
CID 44543503
2-Amino-2-(naphthalen-2-yl)acetonitrile, trifluoroacetic acid
CID 177801587
1-Anthracen-9-yl-2,2,2-trifluoroethanamine
CID 77128545

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate?
The IUPAC name of [1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate (CID 19844177) is [1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate.
What is the SMILES notation for [1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate?
The canonical SMILES for [1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate is CC(=O)[O-].Cc1ccc(C([NH3+])CCCc2cc(C(F)(F)F)cc3ccccc23)cc1C.
What is the InChIKey of [1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate?
The InChIKey is LNDLMKPCYGHANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N.C2H4O2/c1-15-10-11-19(12-16(15)2)22(27)9-5-7-18-14-20(23(24,25)26)13-17-6-3-4-8-21(17)18;1-2(3)4/h3-4,6,8,10-14,22H,5,7,9,27H2,1-2H3;1H3,(H,3,4).
What are the key properties of [1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate?
[1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate has a molecular weight of 431.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl]azanium acetate is sourced from PubChem (CID 19844177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).