1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol

C11H13BrFNO4 — CID 116542175

IUPAC1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
SMILESCC(O)c1cc(Br)cc([N+](=O)[O-])c1OCCCF
InChIInChI=1S/C11H13BrFNO4/c1-7(15)9-5-8(12)6-10(14(16)17)11(9)18-4-2-3-13/h5-7,15H,2-4H2,1H3
InChIKeyYUAPTUSUQXUTHI-UHFFFAOYSA-N
MW322.13 g/mol
LogP3.15
Rot. Bonds6

About 1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol

1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol (PubChem CID 116542175) has the molecular formula C11H13BrFNO4 and a molecular weight of 322.13 g/mol. Its IUPAC name is 1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
PubChem CID116542175
Molecular FormulaC11H13BrFNO4
Molecular Weight322.13 g/mol
Exact Mass321.00
IUPAC Name1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol
SMILESCC(O)c1cc(Br)cc([N+](=O)[O-])c1OCCCF
InChIInChI=1S/C11H13BrFNO4/c1-7(15)9-5-8(12)6-10(14(16)17)11(9)18-4-2-3-13/h5-7,15H,2-4H2,1H3
InChIKeyYUAPTUSUQXUTHI-UHFFFAOYSA-N
XLogP3.15
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.13
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(5-bromo-2-butoxy-3-nitrophenyl)ethanol
CID 116542092
(1S)-1-[5-bromo-2-(3-methoxypropoxy)-3-nitrophenyl]ethanol
CID 104890567
(1R)-1-[5-bromo-2-(3-methylbutoxy)-3-nitrophenyl]ethanol
CID 104890668
5-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanenitrile
CID 104890743
(1R)-1-[5-bromo-3-nitro-2-[2-(trifluoromethoxy)ethoxy]phenyl]ethanol
CID 104890700
(1R)-1-(5-bromo-2-hept-6-enoxy-3-nitrophenyl)ethanol
CID 107007531
(1R)-1-[5-bromo-2-(methoxymethoxy)-3-nitrophenyl]ethanol
CID 104890704
1-[5-bromo-2-(3-methoxy-3-methylbutoxy)-3-nitrophenyl]ethanol
CID 103034221
3-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]-1,1,1-trifluoropropan-2-ol
CID 116542084
1-[5-bromo-2-(2-methoxypropoxy)-3-nitrophenyl]ethanol
CID 116542110
methyl 2-[4-bromo-2-(1-hydroxyethyl)-6-nitrophenoxy]acetate
CID 116542219
(1R)-1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanol
CID 104890698

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol?
The IUPAC name of 1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol (CID 116542175) is 1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol?
The canonical SMILES for 1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol is CC(O)c1cc(Br)cc([N+](=O)[O-])c1OCCCF.
What is the InChIKey of 1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol?
The InChIKey is YUAPTUSUQXUTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO4/c1-7(15)9-5-8(12)6-10(14(16)17)11(9)18-4-2-3-13/h5-7,15H,2-4H2,1H3.
What are the key properties of 1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol?
1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol has a molecular weight of 322.13 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(3-fluoropropoxy)-3-nitrophenyl]ethanol is sourced from PubChem (CID 116542175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).