(5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine

C15H13BrClF2NO — CID 82772992

IUPAC(5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine
SMILESCOc1cc(C)c(Br)cc1C(N)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C15H13BrClF2NO/c1-7-3-14(21-2)9(4-10(7)16)15(20)8-5-13(19)11(17)6-12(8)18/h3-6,15H,20H2,1-2H3
InChIKeyDLTSWDQIIHTFIH-UHFFFAOYSA-N
MW376.63 g/mol
LogP4.75
Rot. Bonds3

About (5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine

(5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine (PubChem CID 82772992) has the molecular formula C15H13BrClF2NO and a molecular weight of 376.63 g/mol. Its IUPAC name is (5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine.

Molecular Properties

Compound Name(5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine
PubChem CID82772992
Molecular FormulaC15H13BrClF2NO
Molecular Weight376.63 g/mol
Exact Mass374.98
IUPAC Name(5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine
SMILESCOc1cc(C)c(Br)cc1C(N)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C15H13BrClF2NO/c1-7-3-14(21-2)9(4-10(7)16)15(20)8-5-13(19)11(17)6-12(8)18/h3-6,15H,20H2,1-2H3
InChIKeyDLTSWDQIIHTFIH-UHFFFAOYSA-N
XLogP4.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 82773177
(5-bromo-2-methoxy-4-methylphenyl)-(5-fluoro-2-methylphenyl)methanamine
CID 65440106
(3-bromo-4-fluorophenyl)-(5-bromo-2-methoxy-4-methylphenyl)methanamine
CID 107950673
(3-bromo-4-chlorophenyl)-(5-bromo-2-methoxy-4-methylphenyl)methanamine
CID 107998788
(4-chloro-2,5-difluorophenyl)-(2-fluoro-3-methoxyphenyl)methanamine
CID 105024829
(4-bromo-5-chloro-2-fluorophenyl)-(5-chloro-2-methoxyphenyl)methanamine
CID 105398505
(4-chloro-2,5-difluorophenyl)-(3-chloro-4-methoxyphenyl)methanamine
CID 82782889
(5-bromo-4-fluoro-2-methoxyphenyl)-(3,5-dichlorophenyl)methanamine
CID 103394434
(5-bromo-2-methoxy-4-methylphenyl)-(3,4-dimethylphenyl)methanamine
CID 65440107
(5-bromo-2-methoxy-4-methylphenyl)-(4-methylsulfanylphenyl)methanamine
CID 79215718
1-(5-bromo-2-methoxy-4-methylphenyl)-2,2,2-trifluoroethanol
CID 65433362
(2-bromophenyl)-(2-fluoro-4,5-dimethoxyphenyl)methanamine
CID 62867793

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine?
The IUPAC name of (5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine (CID 82772992) is (5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine.
What is the SMILES notation for (5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine?
The canonical SMILES for (5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine is COc1cc(C)c(Br)cc1C(N)c1cc(F)c(Cl)cc1F.
What is the InChIKey of (5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine?
The InChIKey is DLTSWDQIIHTFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF2NO/c1-7-3-14(21-2)9(4-10(7)16)15(20)8-5-13(19)11(17)6-12(8)18/h3-6,15H,20H2,1-2H3.
What are the key properties of (5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine?
(5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine has a molecular weight of 376.63 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxy-4-methylphenyl)-(4-chloro-2,5-difluorophenyl)methanamine is sourced from PubChem (CID 82772992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).