4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride

C18H17ClF3N3O2 — CID 171779500

IUPAC4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride
SMILESCOc1ccc2nc(Nc3ccc(OC)c(N)c3)cc(C(F)(F)F)c2c1.Cl
InChIInChI=1S/C18H16F3N3O2.ClH/c1-25-11-4-5-15-12(8-11)13(18(19,20)21)9-17(24-15)23-10-3-6-16(26-2)14(22)7-10;/h3-9H,22H2,1-2H3,(H,23,24);1H
InChIKeyASFQTQIEKROESC-UHFFFAOYSA-N
MW399.80 g/mol
LogP5.02
Rot. Bonds4

About 4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride

4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride (PubChem CID 171779500) has the molecular formula C18H17ClF3N3O2 and a molecular weight of 399.80 g/mol. Its IUPAC name is 4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride.

Molecular Properties

Compound Name4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride
PubChem CID171779500
Molecular FormulaC18H17ClF3N3O2
Molecular Weight399.80 g/mol
Exact Mass399.10
IUPAC Name4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride
SMILESCOc1ccc2nc(Nc3ccc(OC)c(N)c3)cc(C(F)(F)F)c2c1.Cl
InChIInChI=1S/C18H16F3N3O2.ClH/c1-25-11-4-5-15-12(8-11)13(18(19,20)21)9-17(24-15)23-10-3-6-16(26-2)14(22)7-10;/h3-9H,22H2,1-2H3,(H,23,24);1H
InChIKeyASFQTQIEKROESC-UHFFFAOYSA-N
XLogP5.02
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.80
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride?
The IUPAC name of 4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride (CID 171779500) is 4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride.
What is the SMILES notation for 4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride?
The canonical SMILES for 4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride is COc1ccc2nc(Nc3ccc(OC)c(N)c3)cc(C(F)(F)F)c2c1.Cl.
What is the InChIKey of 4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride?
The InChIKey is ASFQTQIEKROESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2.ClH/c1-25-11-4-5-15-12(8-11)13(18(19,20)21)9-17(24-15)23-10-3-6-16(26-2)14(22)7-10;/h3-9H,22H2,1-2H3,(H,23,24);1H.
What are the key properties of 4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride?
4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride has a molecular weight of 399.80 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-N-[6-methoxy-4-(trifluoromethyl)quinolin-2-yl]benzene-1,3-diamine;hydrochloride is sourced from PubChem (CID 171779500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).