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

C23H22BrF3N2O2 — CID 146389326

IUPAC6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(Br)n2)cc1
InChIInChI=1S/C23H22BrF3N2O2/c1-15-12-20(28-22(24)21(15)23(25,26)27)29(13-16-4-8-18(30-2)9-5-16)14-17-6-10-19(31-3)11-7-17/h4-12H,13-14H2,1-3H3
InChIKeyUUIXEVYDTVLEFF-UHFFFAOYSA-N
MW495.34 g/mol
LogP6.40
Rot. Bonds7

About 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine

6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 146389326) has the molecular formula C23H22BrF3N2O2 and a molecular weight of 495.34 g/mol. Its IUPAC name is 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
PubChem CID146389326
Molecular FormulaC23H22BrF3N2O2
Molecular Weight495.34 g/mol
Exact Mass494.08
IUPAC Name6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(Br)n2)cc1
InChIInChI=1S/C23H22BrF3N2O2/c1-15-12-20(28-22(24)21(15)23(25,26)27)29(13-16-4-8-18(30-2)9-5-16)14-17-6-10-19(31-3)11-7-17/h4-12H,13-14H2,1-3H3
InChIKeyUUIXEVYDTVLEFF-UHFFFAOYSA-N
XLogP6.40
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.34
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine (CID 146389326) is 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(C(F)(F)F)c(Br)n2)cc1.
What is the InChIKey of 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is UUIXEVYDTVLEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrF3N2O2/c1-15-12-20(28-22(24)21(15)23(25,26)27)29(13-16-4-8-18(30-2)9-5-16)14-17-6-10-19(31-3)11-7-17/h4-12H,13-14H2,1-3H3.
What are the key properties of 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine?
6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 495.34 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N,N-bis[(4-methoxyphenyl)methyl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 146389326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).