1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine

C44H47Br3F4N6O14 — CID 158180813

IUPAC1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine
SMILESCOc1cc(OC)c(N2CCOCC2)cc1N.COc1cc(OC)c([N+](=O)[O-])cc1Br.COc1cc(OC)c([N+](=O)[O-])cc1N1CCOCC1.Fc1ccc(Br)c(F)c1.O=[N+]([O-])c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H16N2O5.C12H18N2O3.C8H8BrNO4.C6H2BrF2NO2.C6H3BrF2/c1-17-11-8-12(18-2)10(14(15)16)7-9(11)13-3-5-19-6-4-13;1-15-11-8-12(16-2)10(7-9(11)13)14-3-5-17-6-4-14;1-13-7-4-8(14-2)6(10(11)12)3-5(7)9;7-3-1-6(10(11)12)5(9)2-4(3)8;7-5-2-1-4(8)3-6(5)9/h7-8H,3-6H2,1-2H3;7-8H,3-6,13H2,1-2H3;3-4H,1-2H3;1-2H;1-3H
InChIKeyFYOKBSYBQSYRHH-UHFFFAOYSA-N
MW1199.59 g/mol
LogP10.31
Rot. Bonds11

About 1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine

1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine (PubChem CID 158180813) has the molecular formula C44H47Br3F4N6O14 and a molecular weight of 1199.59 g/mol. Its IUPAC name is 1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine.

Molecular Properties

Compound Name1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine
PubChem CID158180813
Molecular FormulaC44H47Br3F4N6O14
Molecular Weight1199.59 g/mol
Exact Mass1196.06
IUPAC Name1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine
SMILESCOc1cc(OC)c(N2CCOCC2)cc1N.COc1cc(OC)c([N+](=O)[O-])cc1Br.COc1cc(OC)c([N+](=O)[O-])cc1N1CCOCC1.Fc1ccc(Br)c(F)c1.O=[N+]([O-])c1cc(Br)c(F)cc1F
InChIInChI=1S/C12H16N2O5.C12H18N2O3.C8H8BrNO4.C6H2BrF2NO2.C6H3BrF2/c1-17-11-8-12(18-2)10(14(15)16)7-9(11)13-3-5-19-6-4-13;1-15-11-8-12(16-2)10(7-9(11)13)14-3-5-17-6-4-14;1-13-7-4-8(14-2)6(10(11)12)3-5(7)9;7-3-1-6(10(11)12)5(9)2-4(3)8;7-5-2-1-4(8)3-6(5)9/h7-8H,3-6H2,1-2H3;7-8H,3-6,13H2,1-2H3;3-4H,1-2H3;1-2H;1-3H
InChIKeyFYOKBSYBQSYRHH-UHFFFAOYSA-N
XLogP10.31
TPSA235.76 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001199.59
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine?
The IUPAC name of 1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine (CID 158180813) is 1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine.
What is the SMILES notation for 1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine?
The canonical SMILES for 1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine is COc1cc(OC)c(N2CCOCC2)cc1N.COc1cc(OC)c([N+](=O)[O-])cc1Br.COc1cc(OC)c([N+](=O)[O-])cc1N1CCOCC1.Fc1ccc(Br)c(F)c1.O=[N+]([O-])c1cc(Br)c(F)cc1F.
What is the InChIKey of 1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine?
The InChIKey is FYOKBSYBQSYRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5.C12H18N2O3.C8H8BrNO4.C6H2BrF2NO2.C6H3BrF2/c1-17-11-8-12(18-2)10(14(15)16)7-9(11)13-3-5-19-6-4-13;1-15-11-8-12(16-2)10(7-9(11)13)14-3-5-17-6-4-14;1-13-7-4-8(14-2)6(10(11)12)3-5(7)9;7-3-1-6(10(11)12)5(9)2-4(3)8;7-5-2-1-4(8)3-6(5)9/h7-8H,3-6H2,1-2H3;7-8H,3-6,13H2,1-2H3;3-4H,1-2H3;1-2H;1-3H.
What are the key properties of 1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine?
1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine has a molecular weight of 1199.59 g/mol, XLogP of 10.31, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,4-difluorobenzene;1-bromo-2,4-difluoro-5-nitrobenzene;1-bromo-2,4-dimethoxy-5-nitrobenzene;2,4-dimethoxy-5-morpholin-4-ylaniline;4-(2,4-dimethoxy-5-nitrophenyl)morpholine is sourced from PubChem (CID 158180813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).