5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline

C13H11BrF2N2 — CID 102853347

IUPAC5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline
SMILESFc1cc(F)c(NCCc2cccnc2)cc1Br
InChIInChI=1S/C13H11BrF2N2/c14-10-6-13(12(16)7-11(10)15)18-5-3-9-2-1-4-17-8-9/h1-2,4,6-8,18H,3,5H2
InChIKeyOVEQOWPKWWMKAH-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.78
Rot. Bonds4

About 5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline

5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline (PubChem CID 102853347) has the molecular formula C13H11BrF2N2 and a molecular weight of 313.15 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline
PubChem CID102853347
Molecular FormulaC13H11BrF2N2
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline
SMILESFc1cc(F)c(NCCc2cccnc2)cc1Br
InChIInChI=1S/C13H11BrF2N2/c14-10-6-13(12(16)7-11(10)15)18-5-3-9-2-1-4-17-8-9/h1-2,4,6-8,18H,3,5H2
InChIKeyOVEQOWPKWWMKAH-UHFFFAOYSA-N
XLogP3.78
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.78
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

2,4,5-trifluoro-N-(2-pyridin-3-ylethyl)aniline
CID 63265128
4-bromo-2-fluoro-N-(2-pyridin-3-ylethyl)aniline
CID 55169012
2,6-difluoro-N-(2-pyridin-3-ylethyl)aniline
CID 55169588
2-amino-5-bromo-4-fluoro-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 106491482
3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline
CID 114262038
3-chloro-4-fluoro-N-(2-pyridin-3-ylethyl)aniline
CID 83107487
4-bromo-3-methoxy-N-(2-pyridin-3-ylethyl)aniline
CID 82868442
2-iodo-N-(2-pyridin-3-ylethyl)aniline
CID 63264504
5-bromo-N-(2-pyridin-3-ylethyl)pyrimidin-2-amine
CID 63873791
3,4-dichloro-N-(2-pyridin-3-ylethyl)aniline
CID 63265162
2-chloro-1-N-(2-pyridin-3-ylethyl)benzene-1,4-diamine
CID 55026530
2-(difluoromethylsulfanyl)-N-(2-pyridin-3-ylethyl)aniline
CID 63264817

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline?
The IUPAC name of 5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline (CID 102853347) is 5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline.
What is the SMILES notation for 5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline?
The canonical SMILES for 5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline is Fc1cc(F)c(NCCc2cccnc2)cc1Br.
What is the InChIKey of 5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline?
The InChIKey is OVEQOWPKWWMKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2/c14-10-6-13(12(16)7-11(10)15)18-5-3-9-2-1-4-17-8-9/h1-2,4,6-8,18H,3,5H2.
What are the key properties of 5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline?
5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline has a molecular weight of 313.15 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-difluoro-N-(2-pyridin-3-ylethyl)aniline is sourced from PubChem (CID 102853347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).