1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline

C14H12BrCl2F2NO2 — CID 158676801

IUPAC1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline
SMILESCOc1cc(Br)c(F)cc1Cl.COc1cc(N)c(F)cc1Cl
InChIInChI=1S/C7H5BrClFO.C7H7ClFNO/c1-11-7-2-4(8)6(10)3-5(7)9;1-11-7-3-6(10)5(9)2-4(7)8/h2-3H,1H3;2-3H,10H2,1H3
InChIKeyIEPVSTBWQZDIIU-UHFFFAOYSA-N
MW415.06 g/mol
LogP5.32
Rot. Bonds2

About 1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline

1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline (PubChem CID 158676801) has the molecular formula C14H12BrCl2F2NO2 and a molecular weight of 415.06 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline.

Molecular Properties

Compound Name1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline
PubChem CID158676801
Molecular FormulaC14H12BrCl2F2NO2
Molecular Weight415.06 g/mol
Exact Mass412.94
IUPAC Name1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline
SMILESCOc1cc(Br)c(F)cc1Cl.COc1cc(N)c(F)cc1Cl
InChIInChI=1S/C7H5BrClFO.C7H7ClFNO/c1-11-7-2-4(8)6(10)3-5(7)9;1-11-7-3-6(10)5(9)2-4(7)8/h2-3H,1H3;2-3H,10H2,1H3
InChIKeyIEPVSTBWQZDIIU-UHFFFAOYSA-N
XLogP5.32
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.06
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;4-bromo-5-fluoro-2-methoxyaniline;hydride
CID 175500910
1-bromo-4-chloro-2-fluoro-5-(4-methoxyphenoxy)benzene
CID 90434539
2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258755
1-bromo-2,4-difluoro-5-methoxybenzene
CID 68809379
1-chloro-5-fluoro-4-iodo-2-methoxybenzene
CID 22625607
1-bromo-2,4-difluoro-5-methoxybenzene;1,5-dibromo-2,4-difluorobenzene
CID 160948339
5-chloro-2-(2,5-dibromo-4-methoxyphenoxy)-4-fluoroaniline
CID 79416403
1-bromo-4-chloro-2-fluoro-5-(3-methoxyphenoxy)benzene
CID 90434559
4-chloro-2-fluoro-5-prop-1-ynoxyaniline
CID 130018887
(5-bromo-2-chloro-4-fluorophenyl) methyl carbonate
CID 54379718
4-bromo-2,5-difluoroaniline
CID 2773285
1-bromo-4-chloro-5-(difluoromethoxy)-2-fluorobenzene
CID 75365418

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline?
The IUPAC name of 1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline (CID 158676801) is 1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline.
What is the SMILES notation for 1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline?
The canonical SMILES for 1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline is COc1cc(Br)c(F)cc1Cl.COc1cc(N)c(F)cc1Cl.
What is the InChIKey of 1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline?
The InChIKey is IEPVSTBWQZDIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrClFO.C7H7ClFNO/c1-11-7-2-4(8)6(10)3-5(7)9;1-11-7-3-6(10)5(9)2-4(7)8/h2-3H,1H3;2-3H,10H2,1H3.
What are the key properties of 1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline?
1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline has a molecular weight of 415.06 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-fluoro-5-methoxybenzene;4-chloro-2-fluoro-5-methoxyaniline is sourced from PubChem (CID 158676801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).