1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol

C10H13BrFNO2 — CID 171891706

IUPAC1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol
SMILESNc1cc(F)cc(C(O)C(O)CCBr)c1
InChIInChI=1S/C10H13BrFNO2/c11-2-1-9(14)10(15)6-3-7(12)5-8(13)4-6/h3-5,9-10,14-15H,1-2,13H2
InChIKeyNXFMQOCHICZSRF-UHFFFAOYSA-N
MW278.12 g/mol
LogP1.59
Rot. Bonds4

About 1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol

1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol (PubChem CID 171891706) has the molecular formula C10H13BrFNO2 and a molecular weight of 278.12 g/mol. Its IUPAC name is 1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol.

Molecular Properties

Compound Name1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol
PubChem CID171891706
Molecular FormulaC10H13BrFNO2
Molecular Weight278.12 g/mol
Exact Mass277.01
IUPAC Name1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol
SMILESNc1cc(F)cc(C(O)C(O)CCBr)c1
InChIInChI=1S/C10H13BrFNO2/c11-2-1-9(14)10(15)6-3-7(12)5-8(13)4-6/h3-5,9-10,14-15H,1-2,13H2
InChIKeyNXFMQOCHICZSRF-UHFFFAOYSA-N
XLogP1.59
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(3,5-dimethylphenyl)butane-1,2-diol
CID 171891556
4-bromo-1-(2,6-dichloro-4-fluorophenyl)butane-1,2-diol
CID 171891823
4-bromo-1-(2,6-dibromo-4-fluorophenyl)butane-1,2-diol
CID 171893126
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
1-(3,5-difluorophenyl)propane-1,2,3-triol
CID 170817451
1-(3-fluoro-5-methylphenyl)pentane-1,2-diol
CID 103454916
4-bromo-1-(3,5-dimethoxyphenyl)butane-1,2-diol
CID 171892304
1-(3-amino-4-nitrophenyl)-4-bromobutane-1,2-diol
CID 171892400
3-(4-amino-1,2-dihydroxybutyl)-5-fluorobenzaldehyde
CID 171881176
3-amino-1,2-bis(3,5-difluorophenyl)propan-1-ol
CID 65189287
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
CID 171893090

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol?
The IUPAC name of 1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol (CID 171891706) is 1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol.
What is the SMILES notation for 1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol?
The canonical SMILES for 1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol is Nc1cc(F)cc(C(O)C(O)CCBr)c1.
What is the InChIKey of 1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol?
The InChIKey is NXFMQOCHICZSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNO2/c11-2-1-9(14)10(15)6-3-7(12)5-8(13)4-6/h3-5,9-10,14-15H,1-2,13H2.
What are the key properties of 1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol?
1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol has a molecular weight of 278.12 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-fluorophenyl)-4-bromobutane-1,2-diol is sourced from PubChem (CID 171891706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).