2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide

C38H37BrCl2F6N4O4 — CID 161378749

IUPAC2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
SMILESNc1ccc(Cl)c(C(F)(F)F)c1.O=C(CBr)Nc1cccc2c1CC(O)CC2.O=C(CNc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c1CC(O)CC2
InChIInChI=1S/C19H18ClF3N2O2.C12H14BrNO2.C7H5ClF3N/c20-16-7-5-12(8-15(16)19(21,22)23)24-10-18(27)25-17-3-1-2-11-4-6-13(26)9-14(11)17;13-7-12(16)14-11-3-1-2-8-4-5-9(15)6-10(8)11;8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,5,7-8,13,24,26H,4,6,9-10H2,(H,25,27);1-3,9,15H,4-7H2,(H,14,16);1-3H,12H2
InChIKeyVRKVYGCESFRSRN-UHFFFAOYSA-N
MW878.54 g/mol
LogP9.07
Rot. Bonds6

About 2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide

2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 161378749) has the molecular formula C38H37BrCl2F6N4O4 and a molecular weight of 878.54 g/mol. Its IUPAC name is 2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
PubChem CID161378749
Molecular FormulaC38H37BrCl2F6N4O4
Molecular Weight878.54 g/mol
Exact Mass876.13
IUPAC Name2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
SMILESNc1ccc(Cl)c(C(F)(F)F)c1.O=C(CBr)Nc1cccc2c1CC(O)CC2.O=C(CNc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c1CC(O)CC2
InChIInChI=1S/C19H18ClF3N2O2.C12H14BrNO2.C7H5ClF3N/c20-16-7-5-12(8-15(16)19(21,22)23)24-10-18(27)25-17-3-1-2-11-4-6-13(26)9-14(11)17;13-7-12(16)14-11-3-1-2-8-4-5-9(15)6-10(8)11;8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,5,7-8,13,24,26H,4,6,9-10H2,(H,25,27);1-3,9,15H,4-7H2,(H,14,16);1-3H,12H2
InChIKeyVRKVYGCESFRSRN-UHFFFAOYSA-N
XLogP9.07
TPSA136.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.54
LogP ≤ 59.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
The IUPAC name of 2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide (CID 161378749) is 2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide.
What is the SMILES notation for 2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
The canonical SMILES for 2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide is Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(CBr)Nc1cccc2c1CC(O)CC2.O=C(CNc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c1CC(O)CC2.
What is the InChIKey of 2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is VRKVYGCESFRSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2.C12H14BrNO2.C7H5ClF3N/c20-16-7-5-12(8-15(16)19(21,22)23)24-10-18(27)25-17-3-1-2-11-4-6-13(26)9-14(11)17;13-7-12(16)14-11-3-1-2-8-4-5-9(15)6-10(8)11;8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3,5,7-8,13,24,26H,4,6,9-10H2,(H,25,27);1-3,9,15H,4-7H2,(H,14,16);1-3H,12H2.
What are the key properties of 2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide?
2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 878.54 g/mol, XLogP of 9.07, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;4-chloro-3-(trifluoromethyl)aniline;2-[4-chloro-3-(trifluoromethyl)anilino]-N-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 161378749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).