N-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine

C16H12ClF2N3O — CID 139233472

IUPACN-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine
SMILESCOc1c(F)c(N(C)c2cnc3ccccc3n2)cc(F)c1Cl
InChIInChI=1S/C16H12ClF2N3O/c1-22(12-7-9(18)14(17)16(23-2)15(12)19)13-8-20-10-5-3-4-6-11(10)21-13/h3-8H,1-2H3
InChIKeyMQBRWLUEMKMWSX-UHFFFAOYSA-N
MW335.74 g/mol
LogP4.34
Rot. Bonds3

About N-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine

N-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine (PubChem CID 139233472) has the molecular formula C16H12ClF2N3O and a molecular weight of 335.74 g/mol. Its IUPAC name is N-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine.

Molecular Properties

Compound NameN-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine
PubChem CID139233472
Molecular FormulaC16H12ClF2N3O
Molecular Weight335.74 g/mol
Exact Mass335.06
IUPAC NameN-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine
SMILESCOc1c(F)c(N(C)c2cnc3ccccc3n2)cc(F)c1Cl
InChIInChI=1S/C16H12ClF2N3O/c1-22(12-7-9(18)14(17)16(23-2)15(12)19)13-8-20-10-5-3-4-6-11(10)21-13/h3-8H,1-2H3
InChIKeyMQBRWLUEMKMWSX-UHFFFAOYSA-N
XLogP4.34
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3-Chloro-phenyl)-(6,7-dimethoxy-quinoxalin-2-yl)-amine
CID 9861697
US10071988, Example 2
CID 130309368
2-[4-(3-Methoxyphenyl)piperazin-1-yl]quinoxaline
CID 3813537
(7-Methoxy-quinoxalin-2-yl)-phenyl-amine
CID 44335539
2-Anilino-6-methoxy-quinoxaline
CID 10198882
6-chloro-2-N-ethyl-7-methoxy-3-N-(pyridin-3-ylmethyl)quinoxaline-2,3-diamine
CID 56952223
6-chloro-2-N-ethyl-7-methoxy-3-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-2,3-diamine
CID 56952335
6-chloro-2-N,3-N-diethyl-7-(trifluoromethoxy)quinoxaline-2,3-diamine
CID 66981015
N-(4-chlorophenyl)-6,7-dimethoxyquinoxalin-2-amine
CID 44335677
US10196391, Example 78
CID 121455928
N-(4-chloro-2,5-difluoro-3-methoxyphenyl)quinoxalin-2-amine
CID 139233452
N-(4-chloro-2-fluoro-3,5-dimethoxyphenyl)quinoxalin-2-amine
CID 139233453

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine?
The IUPAC name of N-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine (CID 139233472) is N-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine.
What is the SMILES notation for N-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine?
The canonical SMILES for N-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine is COc1c(F)c(N(C)c2cnc3ccccc3n2)cc(F)c1Cl.
What is the InChIKey of N-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine?
The InChIKey is MQBRWLUEMKMWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3O/c1-22(12-7-9(18)14(17)16(23-2)15(12)19)13-8-20-10-5-3-4-6-11(10)21-13/h3-8H,1-2H3.
What are the key properties of N-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine?
N-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine has a molecular weight of 335.74 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-difluoro-3-methoxyphenyl)-N-methylquinoxalin-2-amine is sourced from PubChem (CID 139233472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).