1-(2-azido-1,1-difluoroethyl)-4-bromobenzene

C8H6BrF2N3 — CID 150289013

IUPAC1-(2-azido-1,1-difluoroethyl)-4-bromobenzene
SMILES[N-]=[N+]=NCC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C8H6BrF2N3/c9-7-3-1-6(2-4-7)8(10,11)5-13-14-12/h1-4H,5H2
InChIKeyGHENLWOXARZDMM-UHFFFAOYSA-N
MW262.06 g/mol
LogP3.85
Rot. Bonds3

About 1-(2-azido-1,1-difluoroethyl)-4-bromobenzene

1-(2-azido-1,1-difluoroethyl)-4-bromobenzene (PubChem CID 150289013) has the molecular formula C8H6BrF2N3 and a molecular weight of 262.06 g/mol. Its IUPAC name is 1-(2-azido-1,1-difluoroethyl)-4-bromobenzene.

Molecular Properties

Compound Name1-(2-azido-1,1-difluoroethyl)-4-bromobenzene
PubChem CID150289013
Molecular FormulaC8H6BrF2N3
Molecular Weight262.06 g/mol
Exact Mass260.97
IUPAC Name1-(2-azido-1,1-difluoroethyl)-4-bromobenzene
SMILES[N-]=[N+]=NCC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C8H6BrF2N3/c9-7-3-1-6(2-4-7)8(10,11)5-13-14-12/h1-4H,5H2
InChIKeyGHENLWOXARZDMM-UHFFFAOYSA-N
XLogP3.85
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.06
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 533915
1-Bromo-4-(2,2,2-trifluoroethyl)benzene
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4-Bromobenzyl azide
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1-Bromo-4-(2,2-difluoroethyl)benzene
CID 70825422
2-(4-Bromophenyl)-2,2-difluoroacetonitrile
CID 15364227
1-Bromo-4-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 66582458
[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]azanium;chloride
CID 135056688
3-(3-bromophenyl)-3-(trifluoromethyl)-3H-diazirine
CID 15684164
1-(4-Bromophenyl)-2,2,2-trifluoroethanamine
CID 12164740
3-(4-bromophenyl)-3-(trifluoromethyl)-3H-diazirine
CID 17756145
2-(4-Bromo-2-fluorophenyl)ethan-1-amine
CID 22250897
2-(4-Bromo-3-fluorophenyl)ethan-1-amine
CID 66915310

Frequently Asked Questions

What is the IUPAC name of 1-(2-azido-1,1-difluoroethyl)-4-bromobenzene?
The IUPAC name of 1-(2-azido-1,1-difluoroethyl)-4-bromobenzene (CID 150289013) is 1-(2-azido-1,1-difluoroethyl)-4-bromobenzene.
What is the SMILES notation for 1-(2-azido-1,1-difluoroethyl)-4-bromobenzene?
The canonical SMILES for 1-(2-azido-1,1-difluoroethyl)-4-bromobenzene is [N-]=[N+]=NCC(F)(F)c1ccc(Br)cc1.
What is the InChIKey of 1-(2-azido-1,1-difluoroethyl)-4-bromobenzene?
The InChIKey is GHENLWOXARZDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2N3/c9-7-3-1-6(2-4-7)8(10,11)5-13-14-12/h1-4H,5H2.
What are the key properties of 1-(2-azido-1,1-difluoroethyl)-4-bromobenzene?
1-(2-azido-1,1-difluoroethyl)-4-bromobenzene has a molecular weight of 262.06 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azido-1,1-difluoroethyl)-4-bromobenzene is sourced from PubChem (CID 150289013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).