3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid

C18H14F6N2O2 — CID 16730841

IUPAC3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESNC1=NC(c2ccccc2)(C(F)(F)F)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13F3N2.C2HF3O2/c17-16(18,19)15(12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)14(20)21-15;3-2(4,5)1(6)7/h1-9H,10H2,(H2,20,21);(H,6,7)
InChIKeyRTJBVUVZUZULEL-UHFFFAOYSA-N
MW404.31 g/mol
LogP4.04
Rot. Bonds1

About 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid

3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid (PubChem CID 16730841) has the molecular formula C18H14F6N2O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
PubChem CID16730841
Molecular FormulaC18H14F6N2O2
Molecular Weight404.31 g/mol
Exact Mass404.10
IUPAC Name3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
SMILESNC1=NC(c2ccccc2)(C(F)(F)F)Cc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H13F3N2.C2HF3O2/c17-16(18,19)15(12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)14(20)21-15;3-2(4,5)1(6)7/h1-9H,10H2,(H2,20,21);(H,6,7)
InChIKeyRTJBVUVZUZULEL-UHFFFAOYSA-N
XLogP4.04
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Trifluoromethyl)benzene-1-carboximidamide; acetic acid
CID 122360504
3-(3-Bromophenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 16730837
3-(3-Phenylphenyl)-3,4-dihydroisoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 16730839
3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine
CID 16730842
3-(3-bromophenyl)-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 16730845
3-(3-chlorophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 16730847
3-(3-bromophenyl)-3-phenyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 16730916
3-methyl-3-(3-phenylphenyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 16730922
3-[2-(3-bromophenyl)ethyl]-3-methyl-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 16730926
N-[[1-amino-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-6-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 16730996
6-(aminomethyl)-3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 16731000
6-Phenylnaphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21706882

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid (CID 16730841) is 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid is NC1=NC(c2ccccc2)(C(F)(F)F)Cc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
The InChIKey is RTJBVUVZUZULEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2.C2HF3O2/c17-16(18,19)15(12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)14(20)21-15;3-2(4,5)1(6)7/h1-9H,10H2,(H2,20,21);(H,6,7).
What are the key properties of 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid?
3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid has a molecular weight of 404.31 g/mol, XLogP of 4.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-(trifluoromethyl)-4H-isoquinolin-1-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16730841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).