3-bromo-4-(difluoromethyl)-2-nitrophenol

C7H4BrF2NO3 — CID 171007386

IUPAC3-bromo-4-(difluoromethyl)-2-nitrophenol
SMILESO=[N+]([O-])c1c(O)ccc(C(F)F)c1Br
InChIInChI=1S/C7H4BrF2NO3/c8-5-3(7(9)10)1-2-4(12)6(5)11(13)14/h1-2,7,12H
InChIKeyDDPBVSGZZPIHER-UHFFFAOYSA-N
MW268.01 g/mol
LogP3.00
Rot. Bonds2

About 3-bromo-4-(difluoromethyl)-2-nitrophenol

3-bromo-4-(difluoromethyl)-2-nitrophenol (PubChem CID 171007386) has the molecular formula C7H4BrF2NO3 and a molecular weight of 268.01 g/mol. Its IUPAC name is 3-bromo-4-(difluoromethyl)-2-nitrophenol.

Molecular Properties

Compound Name3-bromo-4-(difluoromethyl)-2-nitrophenol
PubChem CID171007386
Molecular FormulaC7H4BrF2NO3
Molecular Weight268.01 g/mol
Exact Mass266.93
IUPAC Name3-bromo-4-(difluoromethyl)-2-nitrophenol
SMILESO=[N+]([O-])c1c(O)ccc(C(F)F)c1Br
InChIInChI=1S/C7H4BrF2NO3/c8-5-3(7(9)10)1-2-4(12)6(5)11(13)14/h1-2,7,12H
InChIKeyDDPBVSGZZPIHER-UHFFFAOYSA-N
XLogP3.00
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.01
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

methyl 2-bromo-4-hydroxy-3-nitrobenzoate
CID 169449296
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CID 130068179
4-bromo-5-(difluoromethyl)-2-nitropyridin-3-ol
CID 118828181
5-(difluoromethyl)-6-nitro-1H-pyridin-2-one
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3-bromo-5-(difluoromethyl)-4-nitropyridine-2-sulfonamide
CID 134685338
(4-hydroxy-2-iodo-3-nitrophenyl) thiohypofluorite
CID 22763524
5-bromo-1-(difluoromethyl)-3-methyl-2-nitrobenzene
CID 131166921
2-bromo-5-(difluoromethyl)-3-methyl-4-nitropyridine
CID 119020785
1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one
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1-[2-amino-4-(difluoromethyl)-3-nitrophenyl]ethanone
CID 170996768

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(difluoromethyl)-2-nitrophenol?
The IUPAC name of 3-bromo-4-(difluoromethyl)-2-nitrophenol (CID 171007386) is 3-bromo-4-(difluoromethyl)-2-nitrophenol.
What is the SMILES notation for 3-bromo-4-(difluoromethyl)-2-nitrophenol?
The canonical SMILES for 3-bromo-4-(difluoromethyl)-2-nitrophenol is O=[N+]([O-])c1c(O)ccc(C(F)F)c1Br.
What is the InChIKey of 3-bromo-4-(difluoromethyl)-2-nitrophenol?
The InChIKey is DDPBVSGZZPIHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF2NO3/c8-5-3(7(9)10)1-2-4(12)6(5)11(13)14/h1-2,7,12H.
What are the key properties of 3-bromo-4-(difluoromethyl)-2-nitrophenol?
3-bromo-4-(difluoromethyl)-2-nitrophenol has a molecular weight of 268.01 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(difluoromethyl)-2-nitrophenol is sourced from PubChem (CID 171007386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).