[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol

C8H5BrF3NO3 — CID 171002761

IUPAC[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)c(Br)c1C(F)(F)F
InChIInChI=1S/C8H5BrF3NO3/c9-7-4(3-14)1-2-5(13(15)16)6(7)8(10,11)12/h1-2,14H,3H2
InChIKeyZZVYOSGJYPATET-UHFFFAOYSA-N
MW300.03 g/mol
LogP2.87
Rot. Bonds2

About [2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol

[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol (PubChem CID 171002761) has the molecular formula C8H5BrF3NO3 and a molecular weight of 300.03 g/mol. Its IUPAC name is [2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol
PubChem CID171002761
Molecular FormulaC8H5BrF3NO3
Molecular Weight300.03 g/mol
Exact Mass298.94
IUPAC Name[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)c(Br)c1C(F)(F)F
InChIInChI=1S/C8H5BrF3NO3/c9-7-4(3-14)1-2-5(13(15)16)6(7)8(10,11)12/h1-2,14H,3H2
InChIKeyZZVYOSGJYPATET-UHFFFAOYSA-N
XLogP2.87
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.03
LogP ≤ 52.87
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

[4-nitro-2,3-bis(trifluoromethyl)phenyl]methanol
CID 119020025
[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanamine
CID 171011831
[3-methyl-4-nitro-2-(trifluoromethyl)phenyl]methanol
CID 131328456
2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002540
1-(chloromethyl)-4-nitro-2,3-bis(trifluoromethyl)benzene
CID 118809830
N-[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]-N-ethyl-2-methylpropanamide
CID 67576920
[2-nitro-3,4-bis(trifluoromethyl)phenyl]methanol
CID 134638914
[5-methyl-3-nitro-2-(trifluoromethyl)phenyl]methanol
CID 131328449
1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616656
2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone
CID 171003276
2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 171000450
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol (CID 171002761) is [2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol is O=[N+]([O-])c1ccc(CO)c(Br)c1C(F)(F)F.
What is the InChIKey of [2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol?
The InChIKey is ZZVYOSGJYPATET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO3/c9-7-4(3-14)1-2-5(13(15)16)6(7)8(10,11)12/h1-2,14H,3H2.
What are the key properties of [2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol?
[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol has a molecular weight of 300.03 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 171002761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).