1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene

C8H6BrF2NO — CID 102502949

IUPAC1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene
SMILESO=NC(F)(F)Cc1ccc(Br)cc1
InChIInChI=1S/C8H6BrF2NO/c9-7-3-1-6(2-4-7)5-8(10,11)12-13/h1-4H,5H2
InChIKeyQRBXKCIULLEEAP-UHFFFAOYSA-N
MW250.04 g/mol
LogP3.35
Rot. Bonds3

About 1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene

1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene (PubChem CID 102502949) has the molecular formula C8H6BrF2NO and a molecular weight of 250.04 g/mol. Its IUPAC name is 1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene
PubChem CID102502949
Molecular FormulaC8H6BrF2NO
Molecular Weight250.04 g/mol
Exact Mass248.96
IUPAC Name1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene
SMILESO=NC(F)(F)Cc1ccc(Br)cc1
InChIInChI=1S/C8H6BrF2NO/c9-7-3-1-6(2-4-7)5-8(10,11)12-13/h1-4H,5H2
InChIKeyQRBXKCIULLEEAP-UHFFFAOYSA-N
XLogP3.35
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.04
LogP ≤ 53.35
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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Related Compounds

1-Bromo-4-(2,2,2-trifluoroethyl)benzene
CID 10082944
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
2-(4-Bromophenyl)-2,2-difluoroethan-1-amine
CID 72214386
1-Bromo-4-(1,1,2-trifluoroethyl)benzene
CID 90359011
1-Bromo-4-[1-(difluoromethyl)vinyl]benzene
CID 69270684
1-Bromo-4-(1,1-difluoroprop-2-enyl)benzene
CID 125480479
1-Bromo-4-[fluoro(nitro)methyl]benzene
CID 11299267
1-Bromo-4-(1,1,1-trifluorobuta-2,3-dien-2-yl)benzene
CID 86091105
1-Bromo-4-(1-fluoro-1-nitroprop-1-en-2-yl)benzene
CID 134862975
1-(2-Azido-1,1-difluoroethyl)-4-bromobenzene
CID 150289013

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene?
The IUPAC name of 1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene (CID 102502949) is 1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene.
What is the SMILES notation for 1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene?
The canonical SMILES for 1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene is O=NC(F)(F)Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene?
The InChIKey is QRBXKCIULLEEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF2NO/c9-7-3-1-6(2-4-7)5-8(10,11)12-13/h1-4H,5H2.
What are the key properties of 1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene?
1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene has a molecular weight of 250.04 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2,2-difluoro-2-nitrosoethyl)benzene is sourced from PubChem (CID 102502949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).