4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine

C13H11BrF2N2O — CID 118093952

IUPAC4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine
SMILESCNc1ccc(Br)c(Oc2ccc(F)cc2F)c1N
InChIInChI=1S/C13H11BrF2N2O/c1-18-10-4-3-8(14)13(12(10)17)19-11-5-2-7(15)6-9(11)16/h2-6,18H,17H2,1H3
InChIKeyDTPDKDNVQLTHLO-UHFFFAOYSA-N
MW329.14 g/mol
LogP4.14
Rot. Bonds3

About 4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine

4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine (PubChem CID 118093952) has the molecular formula C13H11BrF2N2O and a molecular weight of 329.14 g/mol. Its IUPAC name is 4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine
PubChem CID118093952
Molecular FormulaC13H11BrF2N2O
Molecular Weight329.14 g/mol
Exact Mass328.00
IUPAC Name4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine
SMILESCNc1ccc(Br)c(Oc2ccc(F)cc2F)c1N
InChIInChI=1S/C13H11BrF2N2O/c1-18-10-4-3-8(14)13(12(10)17)19-11-5-2-7(15)6-9(11)16/h2-6,18H,17H2,1H3
InChIKeyDTPDKDNVQLTHLO-UHFFFAOYSA-N
XLogP4.14
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-fluoro-N-phenyl-5-propan-2-yloxyaniline
CID 53648015
2-N-(4-bromo-2-fluoro-3-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine
CID 67119767
2-N-(4-bromo-2-fluoro-6-prop-2-enoxyphenyl)-3,4-difluorobenzene-1,2-diamine
CID 67119857
(3-Allyloxy-5,6-difluoro-2-nitro-phenyl)-(4-bromo-2-fluoro-phenyl)-amine
CID 86669359
6-allyloxy-N2-(4-bromo-2-fluoro-phenyl)-3,4-difluoro-benzene-1,2-diamine
CID 86669366
N2-(4-bromo-2-fluoro-phenyl)-3,6-difluoro-4-methoxy-benzene-1,2-diamine
CID 86669372
(4-Bromo-2-fluoro-phenyl)-(2,3-difluoro-5-methoxy-6-nitro-phenyl)-amine
CID 86671487
N2-(4-Bromo-2-fluoro-phenyl)-3,4-difluoro-6-methoxy-benzene-1,2-diamine
CID 86762192
5-bromo-N1-(3,5-difluorophenyl)-3-methoxybenzene-1,2-diamine
CID 89429120
4-bromo-2-N-[(3-fluorophenyl)methyl]-5-methoxybenzene-1,2-diamine
CID 90413549
4-bromo-5-(2,4-difluorophenoxy)-N-methyl-2-nitroaniline
CID 118093664
4-Bromo-5-(2,4-difluorophenoxy)benzene-1,2-diamine
CID 118093676

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine (CID 118093952) is 4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine is CNc1ccc(Br)c(Oc2ccc(F)cc2F)c1N.
What is the InChIKey of 4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine?
The InChIKey is DTPDKDNVQLTHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O/c1-18-10-4-3-8(14)13(12(10)17)19-11-5-2-7(15)6-9(11)16/h2-6,18H,17H2,1H3.
What are the key properties of 4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine?
4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine has a molecular weight of 329.14 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,4-difluorophenoxy)-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 118093952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).