2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid

C30H25Cl2F3N2O2 — CID 162621342

IUPAC2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESNc1ccc2c(c1)CCN(Cc1ccc(Cl)c(Cl)c1)C2.O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16Cl2N2.C14H9F3O2/c17-15-4-1-11(7-16(15)18)9-20-6-5-12-8-14(19)3-2-13(12)10-20;15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19/h1-4,7-8H,5-6,9-10,19H2;1-8H,(H,18,19)
InChIKeyJOMKVGWXZDLIMQ-UHFFFAOYSA-N
MW573.44 g/mol
LogP8.20
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid

2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid (PubChem CID 162621342) has the molecular formula C30H25Cl2F3N2O2 and a molecular weight of 573.44 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid
PubChem CID162621342
Molecular FormulaC30H25Cl2F3N2O2
Molecular Weight573.44 g/mol
Exact Mass572.12
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid
SMILESNc1ccc2c(c1)CCN(Cc1ccc(Cl)c(Cl)c1)C2.O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H16Cl2N2.C14H9F3O2/c17-15-4-1-11(7-16(15)18)9-20-6-5-12-8-14(19)3-2-13(12)10-20;15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19/h1-4,7-8H,5-6,9-10,19H2;1-8H,(H,18,19)
InChIKeyJOMKVGWXZDLIMQ-UHFFFAOYSA-N
XLogP8.20
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.44
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid (CID 162621342) is 2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid is Nc1ccc2c(c1)CCN(Cc1ccc(Cl)c(Cl)c1)C2.O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid?
The InChIKey is JOMKVGWXZDLIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2.C14H9F3O2/c17-15-4-1-11(7-16(15)18)9-20-6-5-12-8-14(19)3-2-13(12)10-20;15-14(16,17)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13(18)19/h1-4,7-8H,5-6,9-10,19H2;1-8H,(H,18,19).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid?
2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid has a molecular weight of 573.44 g/mol, XLogP of 8.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-amine;2-[4-(trifluoromethyl)phenyl]benzoic acid is sourced from PubChem (CID 162621342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).