4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine

C22H22BrFN2O2 — CID 170357029

IUPAC4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)cc(Br)c2F)cc1
InChIInChI=1S/C22H22BrFN2O2/c1-15-12-20(23)21(24)22(25-15)26(13-16-4-8-18(27-2)9-5-16)14-17-6-10-19(28-3)11-7-17/h4-12H,13-14H2,1-3H3
InChIKeyLXPQAEINGRTDDP-UHFFFAOYSA-N
MW445.33 g/mol
LogP5.52
Rot. Bonds7

About 4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine

4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine (PubChem CID 170357029) has the molecular formula C22H22BrFN2O2 and a molecular weight of 445.33 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine.

Molecular Properties

Compound Name4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
PubChem CID170357029
Molecular FormulaC22H22BrFN2O2
Molecular Weight445.33 g/mol
Exact Mass444.08
IUPAC Name4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)cc(Br)c2F)cc1
InChIInChI=1S/C22H22BrFN2O2/c1-15-12-20(23)21(24)22(25-15)26(13-16-4-8-18(27-2)9-5-16)14-17-6-10-19(28-3)11-7-17/h4-12H,13-14H2,1-3H3
InChIKeyLXPQAEINGRTDDP-UHFFFAOYSA-N
XLogP5.52
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.33
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 170423235
CID 170595354
CID 170595354
5-bromo-3-fluoro-6-methoxy-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 164907964
5-bromo-4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 170041237
5-bromo-4-chloro-N,N-bis[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 147051492
6-bromo-7-fluoro-N,N-bis[(4-methoxyphenyl)methyl]isoquinolin-3-amine
CID 176695054
N-[(3-bromo-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 162374398
3-bromo-2,6-difluoro-4-iodo-N,N-bis[(4-methoxyphenyl)methyl]-5-methylaniline
CID 170357152
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
5-bromo-4-(1,1-difluoroethyl)-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]aniline
CID 170357137
3-bromo-2,6-difluoro-N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-4-(trifluoromethyl)aniline
CID 171756742
N'-[(4-methoxyphenyl)methyl]-N,N-dimethyl-N'-(6-methyl-2-pyridinyl)ethane-1,2-diamine
CID 110174431

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine?
The IUPAC name of 4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine (CID 170357029) is 4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine.
What is the SMILES notation for 4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine?
The canonical SMILES for 4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc(C)cc(Br)c2F)cc1.
What is the InChIKey of 4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine?
The InChIKey is LXPQAEINGRTDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN2O2/c1-15-12-20(23)21(24)22(25-15)26(13-16-4-8-18(27-2)9-5-16)14-17-6-10-19(28-3)11-7-17/h4-12H,13-14H2,1-3H3.
What are the key properties of 4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine?
4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine has a molecular weight of 445.33 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-6-methylpyridin-2-amine is sourced from PubChem (CID 170357029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).