4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline

C11H8BrF2N3 — CID 107609420

IUPAC4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline
SMILESFc1cc(NCc2ccncn2)c(F)cc1Br
InChIInChI=1S/C11H8BrF2N3/c12-8-3-10(14)11(4-9(8)13)16-5-7-1-2-15-6-17-7/h1-4,6,16H,5H2
InChIKeyARTMNHKMOLPWOV-UHFFFAOYSA-N
MW300.11 g/mol
LogP3.13
Rot. Bonds3

About 4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline

4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline (PubChem CID 107609420) has the molecular formula C11H8BrF2N3 and a molecular weight of 300.11 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline
PubChem CID107609420
Molecular FormulaC11H8BrF2N3
Molecular Weight300.11 g/mol
Exact Mass298.99
IUPAC Name4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline
SMILESFc1cc(NCc2ccncn2)c(F)cc1Br
InChIInChI=1S/C11H8BrF2N3/c12-8-3-10(14)11(4-9(8)13)16-5-7-1-2-15-6-17-7/h1-4,6,16H,5H2
InChIKeyARTMNHKMOLPWOV-UHFFFAOYSA-N
XLogP3.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-(pyrimidin-4-ylmethyl)aniline
CID 62759682
5-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline
CID 62749598
2-bromo-5-methyl-N-(pyrimidin-4-ylmethyl)aniline
CID 82762182
1-(4-bromo-3-fluorophenyl)-N-(pyrimidin-4-ylmethyl)methanamine
CID 114110717
methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate
CID 62747471
3-bromo-2-methyl-N-(pyrimidin-4-ylmethyl)aniline
CID 107629774
4-bromo-N-(pyrimidin-4-ylmethyl)-2-(trifluoromethyl)aniline
CID 55109677
4-bromo-2,5-difluoro-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 107610030
tert-butyl N-[4-fluoro-3-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240915
3-[(4-bromo-2,5-difluoroanilino)methyl]pyridine-2-carbonitrile
CID 107610894
5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline
CID 102853589
4-bromo-N-[(5-bromofuran-2-yl)methyl]-2,5-difluoroaniline
CID 107609488

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline (CID 107609420) is 4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline is Fc1cc(NCc2ccncn2)c(F)cc1Br.
What is the InChIKey of 4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline?
The InChIKey is ARTMNHKMOLPWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2N3/c12-8-3-10(14)11(4-9(8)13)16-5-7-1-2-15-6-17-7/h1-4,6,16H,5H2.
What are the key properties of 4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline?
4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline has a molecular weight of 300.11 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-(pyrimidin-4-ylmethyl)aniline is sourced from PubChem (CID 107609420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).