4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol

C14H14BrFO2 — CID 171892735

IUPAC4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1ccc(F)c2ccccc12
InChIInChI=1S/C14H14BrFO2/c15-8-7-13(17)14(18)11-5-6-12(16)10-4-2-1-3-9(10)11/h1-6,13-14,17-18H,7-8H2
InChIKeyGYRXZDKSUNWFGU-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.16
Rot. Bonds4

About 4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol

4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol (PubChem CID 171892735) has the molecular formula C14H14BrFO2 and a molecular weight of 313.17 g/mol. Its IUPAC name is 4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol
PubChem CID171892735
Molecular FormulaC14H14BrFO2
Molecular Weight313.17 g/mol
Exact Mass312.02
IUPAC Name4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1ccc(F)c2ccccc12
InChIInChI=1S/C14H14BrFO2/c15-8-7-13(17)14(18)11-5-6-12(16)10-4-2-1-3-9(10)11/h1-6,13-14,17-18H,7-8H2
InChIKeyGYRXZDKSUNWFGU-UHFFFAOYSA-N
XLogP3.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoronaphthalen-1-yl)butane-1,2,4-triol
CID 171873026
4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol
CID 171891860
2,2-dichloro-1-(4-fluoronaphthalen-1-yl)ethanol
CID 164892255
4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol
CID 171891545
4-bromo-1-(2,6-difluorophenyl)butane-1,2-diol
CID 171891582
4-bromo-1-[4-chloro-2-(hydroxymethyl)phenyl]butane-1,2-diol
CID 171891894
4-bromo-1-(2-bromo-4-fluorophenyl)butane-1,2-diol
CID 171893090
4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892533
1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892067
4-bromo-1-(4-ethoxy-2-fluorophenyl)butane-1,2-diol
CID 171892326
1-anthracen-9-yl-4-bromobutane-1,2-diol
CID 171893034
1-(4-fluoronaphthalen-1-yl)pent-4-en-1-ol
CID 114088341

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol (CID 171892735) is 4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol is OC(CCBr)C(O)c1ccc(F)c2ccccc12.
What is the InChIKey of 4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol?
The InChIKey is GYRXZDKSUNWFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFO2/c15-8-7-13(17)14(18)11-5-6-12(16)10-4-2-1-3-9(10)11/h1-6,13-14,17-18H,7-8H2.
What are the key properties of 4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol?
4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol has a molecular weight of 313.17 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol is sourced from PubChem (CID 171892735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).