(2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium

C20H20ClF2N2+ — CID 8711030

IUPAC(2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
SMILESCc1ccc2cc(C[NH2+][C@H](C)c3ccc(F)cc3F)c(Cl)nc2c1C
InChIInChI=1S/C20H19ClF2N2/c1-11-4-5-14-8-15(20(21)25-19(14)12(11)2)10-24-13(3)17-7-6-16(22)9-18(17)23/h4-9,13,24H,10H2,1-3H3/p+1/t13-/m1/s1
InChIKeyJOONVSPWYPFEPR-CYBMUJFWSA-O
MW361.84 g/mol
LogP4.61
Rot. Bonds4

About (2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium

(2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium (PubChem CID 8711030) has the molecular formula C20H20ClF2N2+ and a molecular weight of 361.84 g/mol. Its IUPAC name is (2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium.

Molecular Properties

Compound Name(2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
PubChem CID8711030
Molecular FormulaC20H20ClF2N2+
Molecular Weight361.84 g/mol
Exact Mass361.13
IUPAC Name(2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
SMILESCc1ccc2cc(C[NH2+][C@H](C)c3ccc(F)cc3F)c(Cl)nc2c1C
InChIInChI=1S/C20H19ClF2N2/c1-11-4-5-14-8-15(20(21)25-19(14)12(11)2)10-24-13(3)17-7-6-16(22)9-18(17)23/h4-9,13,24H,10H2,1-3H3/p+1/t13-/m1/s1
InChIKeyJOONVSPWYPFEPR-CYBMUJFWSA-O
XLogP4.61
TPSA29.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium?
The IUPAC name of (2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium (CID 8711030) is (2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium.
What is the SMILES notation for (2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium?
The canonical SMILES for (2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium is Cc1ccc2cc(C[NH2+][C@H](C)c3ccc(F)cc3F)c(Cl)nc2c1C.
What is the InChIKey of (2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium?
The InChIKey is JOONVSPWYPFEPR-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H19ClF2N2/c1-11-4-5-14-8-15(20(21)25-19(14)12(11)2)10-24-13(3)17-7-6-16(22)9-18(17)23/h4-9,13,24H,10H2,1-3H3/p+1/t13-/m1/s1.
What are the key properties of (2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium?
(2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium has a molecular weight of 361.84 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-7,8-dimethylquinolin-3-yl)methyl-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium is sourced from PubChem (CID 8711030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).