1-bromo-2-(difluoromethyl)-4-nitrobenzene

C7H4BrF2NO2 — CID 122515601

IUPAC1-bromo-2-(difluoromethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)c(C(F)F)c1
InChIInChI=1S/C7H4BrF2NO2/c8-6-2-1-4(11(12)13)3-5(6)7(9)10/h1-3,7H
InChIKeyYHTXWSSPXKCOIL-UHFFFAOYSA-N
MW252.01 g/mol
LogP3.29
Rot. Bonds2

About 1-bromo-2-(difluoromethyl)-4-nitrobenzene

1-bromo-2-(difluoromethyl)-4-nitrobenzene (PubChem CID 122515601) has the molecular formula C7H4BrF2NO2 and a molecular weight of 252.01 g/mol. Its IUPAC name is 1-bromo-2-(difluoromethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-(difluoromethyl)-4-nitrobenzene
PubChem CID122515601
Molecular FormulaC7H4BrF2NO2
Molecular Weight252.01 g/mol
Exact Mass250.94
IUPAC Name1-bromo-2-(difluoromethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)c(C(F)F)c1
InChIInChI=1S/C7H4BrF2NO2/c8-6-2-1-4(11(12)13)3-5(6)7(9)10/h1-3,7H
InChIKeyYHTXWSSPXKCOIL-UHFFFAOYSA-N
XLogP3.29
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.01
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-(dibromomethyl)-4-nitrobenzene
CID 56647182
1-(difluoromethyl)-2,4-dinitrobenzene
CID 154791323
1-(2-bromo-4-fluorophenoxy)-2-(difluoromethyl)-4-nitrobenzene
CID 63749354
O-[2-(difluoromethyl)-4-nitrophenyl]hydroxylamine
CID 79427922
2-(difluoromethyl)-4-nitrobenzenesulfonyl chloride
CID 63734804
N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline
CID 63749901
1-(3-chloropropyl)-2-(difluoromethyl)-4-nitrobenzene
CID 118842442
2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55230036
2-bromo-5-nitrophenol;ethane
CID 177010307
2-(2-bromo-4-nitrophenyl)propanedinitrile
CID 152983541
2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide
CID 63748992
1-(difluoromethyl)-4-nitrobenzene
CID 640443

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(difluoromethyl)-4-nitrobenzene?
The IUPAC name of 1-bromo-2-(difluoromethyl)-4-nitrobenzene (CID 122515601) is 1-bromo-2-(difluoromethyl)-4-nitrobenzene.
What is the SMILES notation for 1-bromo-2-(difluoromethyl)-4-nitrobenzene?
The canonical SMILES for 1-bromo-2-(difluoromethyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(Br)c(C(F)F)c1.
What is the InChIKey of 1-bromo-2-(difluoromethyl)-4-nitrobenzene?
The InChIKey is YHTXWSSPXKCOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF2NO2/c8-6-2-1-4(11(12)13)3-5(6)7(9)10/h1-3,7H.
What are the key properties of 1-bromo-2-(difluoromethyl)-4-nitrobenzene?
1-bromo-2-(difluoromethyl)-4-nitrobenzene has a molecular weight of 252.01 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(difluoromethyl)-4-nitrobenzene is sourced from PubChem (CID 122515601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).