4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline

C13H11BrF2N2 — CID 107609858

IUPAC4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline
SMILESCC(Nc1cc(F)c(Br)cc1F)c1ccccn1
InChIInChI=1S/C13H11BrF2N2/c1-8(12-4-2-3-5-17-12)18-13-7-10(15)9(14)6-11(13)16/h2-8,18H,1H3
InChIKeyQHDNHIBLWPOWCW-UHFFFAOYSA-N
MW313.15 g/mol
LogP4.30
Rot. Bonds3

About 4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline

4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline (PubChem CID 107609858) has the molecular formula C13H11BrF2N2 and a molecular weight of 313.15 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline
PubChem CID107609858
Molecular FormulaC13H11BrF2N2
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline
SMILESCC(Nc1cc(F)c(Br)cc1F)c1ccccn1
InChIInChI=1S/C13H11BrF2N2/c1-8(12-4-2-3-5-17-12)18-13-7-10(15)9(14)6-11(13)16/h2-8,18H,1H3
InChIKeyQHDNHIBLWPOWCW-UHFFFAOYSA-N
XLogP4.30
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-fluoro-N-(1-pyridin-2-ylethyl)aniline
CID 113354964
2,4-difluoro-5-(1-pyridin-2-ylethylamino)benzoic acid
CID 43737120
5-bromo-2-methyl-N-(1-pyridin-2-ylethyl)aniline
CID 43729519
3,5-dimethyl-N-(1-pyridin-2-ylethyl)aniline
CID 43195401
5-bromo-6-(1-pyridin-2-ylethylamino)-1,3-dihydrobenzimidazol-2-one
CID 43741344
3-bromo-N-(1-pyridin-2-ylethyl)aniline
CID 43194583
3-chloro-4-fluoro-N-(1-pyridin-2-ylethyl)aniline
CID 43119234
5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66102193
4-chloro-5-fluoro-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66076600
2,5-dimethyl-N-(1-pyridin-2-ylethyl)aniline
CID 43196549
5-bromo-2,4-difluoro-N-[1-(1,3-thiazol-4-yl)ethyl]aniline
CID 102852908
4-chloro-1-N-(1-pyridin-2-ylethyl)benzene-1,2-diamine
CID 43524369

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline (CID 107609858) is 4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline is CC(Nc1cc(F)c(Br)cc1F)c1ccccn1.
What is the InChIKey of 4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline?
The InChIKey is QHDNHIBLWPOWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2/c1-8(12-4-2-3-5-17-12)18-13-7-10(15)9(14)6-11(13)16/h2-8,18H,1H3.
What are the key properties of 4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline?
4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline has a molecular weight of 313.15 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-(1-pyridin-2-ylethyl)aniline is sourced from PubChem (CID 107609858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).