7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid

C20H17Cl2F3N2O2 — CID 68511945

IUPAC7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16Cl2N2.C2HF3O2/c19-16-5-2-11(9-17(16)20)7-15-14-8-12(10-21)1-3-13(14)4-6-18(15)22;3-2(4,5)1(6)7/h1-3,5,8-9,15,18H,4,6-7,22H2;(H,6,7)
InChIKeyHJNOPDIMOYQSOF-UHFFFAOYSA-N
MW445.27 g/mol
LogP5.10
Rot. Bonds2

About 7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid

7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 68511945) has the molecular formula C20H17Cl2F3N2O2 and a molecular weight of 445.27 g/mol. Its IUPAC name is 7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID68511945
Molecular FormulaC20H17Cl2F3N2O2
Molecular Weight445.27 g/mol
Exact Mass444.06
IUPAC Name7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16Cl2N2.C2HF3O2/c19-16-5-2-11(9-17(16)20)7-15-14-8-12(10-21)1-3-13(14)4-6-18(15)22;3-2(4,5)1(6)7/h1-3,5,8-9,15,18H,4,6-7,22H2;(H,6,7)
InChIKeyHJNOPDIMOYQSOF-UHFFFAOYSA-N
XLogP5.10
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.27
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 68511945) is 7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc2c(c1)C(Cc1ccc(Cl)c(Cl)c1)C(N)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is HJNOPDIMOYQSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2.C2HF3O2/c19-16-5-2-11(9-17(16)20)7-15-14-8-12(10-21)1-3-13(14)4-6-18(15)22;3-2(4,5)1(6)7/h1-3,5,8-9,15,18H,4,6-7,22H2;(H,6,7).
What are the key properties of 7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid?
7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 445.27 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68511945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).