8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine

C17H12Cl2F3N3O — CID 57378071

IUPAC8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine
SMILESCc1cc2c(N)ccc(Cl)c2nc1Nc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H12Cl2F3N3O/c1-8-6-10-13(23)4-3-11(18)15(10)25-16(8)24-9-2-5-14(12(19)7-9)26-17(20,21)22/h2-7H,23H2,1H3,(H,24,25)
InChIKeyAUTPWUQQIPIRES-UHFFFAOYSA-N
MW402.20 g/mol
LogP6.07
Rot. Bonds3

About 8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine

8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine (PubChem CID 57378071) has the molecular formula C17H12Cl2F3N3O and a molecular weight of 402.20 g/mol. Its IUPAC name is 8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine.

Molecular Properties

Compound Name8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine
PubChem CID57378071
Molecular FormulaC17H12Cl2F3N3O
Molecular Weight402.20 g/mol
Exact Mass401.03
IUPAC Name8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine
SMILESCc1cc2c(N)ccc(Cl)c2nc1Nc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C17H12Cl2F3N3O/c1-8-6-10-13(23)4-3-11(18)15(10)25-16(8)24-9-2-5-14(12(19)7-9)26-17(20,21)22/h2-7H,23H2,1H3,(H,24,25)
InChIKeyAUTPWUQQIPIRES-UHFFFAOYSA-N
XLogP6.07
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.20
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine?
The IUPAC name of 8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine (CID 57378071) is 8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine.
What is the SMILES notation for 8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine?
The canonical SMILES for 8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine is Cc1cc2c(N)ccc(Cl)c2nc1Nc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine?
The InChIKey is AUTPWUQQIPIRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N3O/c1-8-6-10-13(23)4-3-11(18)15(10)25-16(8)24-9-2-5-14(12(19)7-9)26-17(20,21)22/h2-7H,23H2,1H3,(H,24,25).
What are the key properties of 8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine?
8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine has a molecular weight of 402.20 g/mol, XLogP of 6.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine is sourced from PubChem (CID 57378071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).