4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol

C11H11BrF3NO4 — CID 171892972

IUPAC4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1C(O)C(O)CCBr
InChIInChI=1S/C11H11BrF3NO4/c12-4-3-9(17)10(18)7-2-1-6(11(13,14)15)5-8(7)16(19)20/h1-2,5,9-10,17-18H,3-4H2
InChIKeySAOWEMNOANFCON-UHFFFAOYSA-N
MW358.11 g/mol
LogP2.79
Rot. Bonds5

About 4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol

4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol (PubChem CID 171892972) has the molecular formula C11H11BrF3NO4 and a molecular weight of 358.11 g/mol. Its IUPAC name is 4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol
PubChem CID171892972
Molecular FormulaC11H11BrF3NO4
Molecular Weight358.11 g/mol
Exact Mass356.98
IUPAC Name4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1C(O)C(O)CCBr
InChIInChI=1S/C11H11BrF3NO4/c12-4-3-9(17)10(18)7-2-1-6(11(13,14)15)5-8(7)16(19)20/h1-2,5,9-10,17-18H,3-4H2
InChIKeySAOWEMNOANFCON-UHFFFAOYSA-N
XLogP2.79
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.11
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820839
4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892533
4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892520
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
3-bromo-1-[2-nitro-5-(trifluoromethyl)phenyl]propan-1-one
CID 134624624
1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874592
1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol
CID 170818974
1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
CID 171892400
4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine
CID 63197190
4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid
CID 67601209
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine
CID 63199940

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol (CID 171892972) is 4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1C(O)C(O)CCBr.
What is the InChIKey of 4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol?
The InChIKey is SAOWEMNOANFCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO4/c12-4-3-9(17)10(18)7-2-1-6(11(13,14)15)5-8(7)16(19)20/h1-2,5,9-10,17-18H,3-4H2.
What are the key properties of 4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol?
4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol has a molecular weight of 358.11 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171892972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).