4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile

C14H8BrF2NO — CID 121418289

IUPAC4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile
SMILESN#Cc1cc(C(O)c2cccc(F)c2)c(Br)cc1F
InChIInChI=1S/C14H8BrF2NO/c15-12-6-13(17)9(7-18)5-11(12)14(19)8-2-1-3-10(16)4-8/h1-6,14,19H
InChIKeyBBZIVEWGDRQIPG-UHFFFAOYSA-N
MW324.12 g/mol
LogP3.68
Rot. Bonds2

About 4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile

4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile (PubChem CID 121418289) has the molecular formula C14H8BrF2NO and a molecular weight of 324.12 g/mol. Its IUPAC name is 4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile
PubChem CID121418289
Molecular FormulaC14H8BrF2NO
Molecular Weight324.12 g/mol
Exact Mass322.98
IUPAC Name4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile
SMILESN#Cc1cc(C(O)c2cccc(F)c2)c(Br)cc1F
InChIInChI=1S/C14H8BrF2NO/c15-12-6-13(17)9(7-18)5-11(12)14(19)8-2-1-3-10(16)4-8/h1-6,14,19H
InChIKeyBBZIVEWGDRQIPG-UHFFFAOYSA-N
XLogP3.68
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2-fluorophenyl)-(3-fluorophenyl)methanol
CID 63893368
(4-bromo-5-chloro-2-fluorophenyl)-(3-fluorophenyl)methanol
CID 105399342
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-fluorophenyl)methanol
CID 61080805
3-fluoro-4-[(3-fluorophenyl)-hydroxymethyl]-2-trimethylsilylbenzonitrile
CID 22260946
(4-bromothiophen-3-yl)-(3-fluorophenyl)methanol
CID 79595378
(3,5-dibromophenyl)-(3-fluorophenyl)methanol
CID 107978141
4,5-dibromo-2-fluorobenzonitrile
CID 118846547
4-bromo-3-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 142416644
2-(3-fluorophenyl)-2-hydroxyacetonitrile
CID 18364031
(2-fluoro-4-methylphenyl)-(3-fluorophenyl)methanol
CID 114978479
2-bromo-5-(3-fluorophenyl)benzonitrile
CID 162689899
(3-bromo-2-fluorophenyl)-(3,5-difluorophenyl)methanol
CID 106644628

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile?
The IUPAC name of 4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile (CID 121418289) is 4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile.
What is the SMILES notation for 4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile?
The canonical SMILES for 4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile is N#Cc1cc(C(O)c2cccc(F)c2)c(Br)cc1F.
What is the InChIKey of 4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile?
The InChIKey is BBZIVEWGDRQIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF2NO/c15-12-6-13(17)9(7-18)5-11(12)14(19)8-2-1-3-10(16)4-8/h1-6,14,19H.
What are the key properties of 4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile?
4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile has a molecular weight of 324.12 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-5-[(3-fluorophenyl)-hydroxymethyl]benzonitrile is sourced from PubChem (CID 121418289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).