5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine

C15H13BrF4N2 — CID 162539101

IUPAC5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine
SMILESCC(F)c1ccc(CN(c2ccc(Br)cn2)C(F)(F)F)cc1
InChIInChI=1S/C15H13BrF4N2/c1-10(17)12-4-2-11(3-5-12)9-22(15(18,19)20)14-7-6-13(16)8-21-14/h2-8,10H,9H2,1H3
InChIKeyQVLVQYMXDCKVQB-UHFFFAOYSA-N
MW377.18 g/mol
LogP5.40
Rot. Bonds4

About 5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine

5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine (PubChem CID 162539101) has the molecular formula C15H13BrF4N2 and a molecular weight of 377.18 g/mol. Its IUPAC name is 5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine
PubChem CID162539101
Molecular FormulaC15H13BrF4N2
Molecular Weight377.18 g/mol
Exact Mass376.02
IUPAC Name5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine
SMILESCC(F)c1ccc(CN(c2ccc(Br)cn2)C(F)(F)F)cc1
InChIInChI=1S/C15H13BrF4N2/c1-10(17)12-4-2-11(3-5-12)9-22(15(18,19)20)14-7-6-13(16)8-21-14/h2-8,10H,9H2,1H3
InChIKeyQVLVQYMXDCKVQB-UHFFFAOYSA-N
XLogP5.40
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.18
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine (CID 162539101) is 5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine is CC(F)c1ccc(CN(c2ccc(Br)cn2)C(F)(F)F)cc1.
What is the InChIKey of 5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine?
The InChIKey is QVLVQYMXDCKVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF4N2/c1-10(17)12-4-2-11(3-5-12)9-22(15(18,19)20)14-7-6-13(16)8-21-14/h2-8,10H,9H2,1H3.
What are the key properties of 5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine?
5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine has a molecular weight of 377.18 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 162539101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).