5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine

C22H20BrF3N2O2 — CID 147067523

IUPAC5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C(F)(F)F)c(Br)cn2)cc1
InChIInChI=1S/C22H20BrF3N2O2/c1-29-17-7-3-15(4-8-17)13-28(14-16-5-9-18(30-2)10-6-16)21-11-19(22(24,25)26)20(23)12-27-21/h3-12H,13-14H2,1-2H3
InChIKeyBEKCXSRWWSHVIL-UHFFFAOYSA-N
MW481.31 g/mol
LogP6.09
Rot. Bonds7

About 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine

5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 147067523) has the molecular formula C22H20BrF3N2O2 and a molecular weight of 481.31 g/mol. Its IUPAC name is 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID147067523
Molecular FormulaC22H20BrF3N2O2
Molecular Weight481.31 g/mol
Exact Mass480.07
IUPAC Name5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C(F)(F)F)c(Br)cn2)cc1
InChIInChI=1S/C22H20BrF3N2O2/c1-29-17-7-3-15(4-8-17)13-28(14-16-5-9-18(30-2)10-6-16)21-11-19(22(24,25)26)20(23)12-27-21/h3-12H,13-14H2,1-2H3
InChIKeyBEKCXSRWWSHVIL-UHFFFAOYSA-N
XLogP6.09
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.31
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine (CID 147067523) is 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C(F)(F)F)c(Br)cn2)cc1.
What is the InChIKey of 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BEKCXSRWWSHVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3N2O2/c1-29-17-7-3-15(4-8-17)13-28(14-16-5-9-18(30-2)10-6-16)21-11-19(22(24,25)26)20(23)12-27-21/h3-12H,13-14H2,1-2H3.
What are the key properties of 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine?
5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 481.31 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 147067523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).