2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile

C10H6BrClF3NO — CID 103368266

IUPAC2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(COc1ccc(Cl)cc1Br)C(F)(F)F
InChIInChI=1S/C10H6BrClF3NO/c11-8-3-7(12)1-2-9(8)17-5-6(4-16)10(13,14)15/h1-3,6H,5H2
InChIKeyPNLURQIUZIVCOT-UHFFFAOYSA-N
MW328.52 g/mol
LogP4.18
Rot. Bonds3

About 2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile

2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103368266) has the molecular formula C10H6BrClF3NO and a molecular weight of 328.52 g/mol. Its IUPAC name is 2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103368266
Molecular FormulaC10H6BrClF3NO
Molecular Weight328.52 g/mol
Exact Mass326.93
IUPAC Name2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(COc1ccc(Cl)cc1Br)C(F)(F)F
InChIInChI=1S/C10H6BrClF3NO/c11-8-3-7(12)1-2-9(8)17-5-6(4-16)10(13,14)15/h1-3,6H,5H2
InChIKeyPNLURQIUZIVCOT-UHFFFAOYSA-N
XLogP4.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4-dichlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile
CID 103368257
1-(2-bromo-4-chlorophenoxy)butan-2-ol
CID 60880670
3,3,3-trifluoro-2-[(4-fluoro-2-nitrophenoxy)methyl]propanenitrile
CID 103368387
2-[(2,5-dichloroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366885
2-[(2,4-dichloroanilino)methyl]-3,3,3-trifluoropropanenitrile
CID 103366905
3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile
CID 103368368
2-bromo-4-chloro-1-[(2-fluorophenyl)methoxy]benzene
CID 146003855
2-bromo-4-chloro-1-(1,1-difluoroethoxy)benzene
CID 162682388
4-[(2-bromo-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114481493
3-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbonitrile
CID 62919246
1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one
CID 78949293
3,3,3-trifluoro-2-[(4-methoxy-2-nitrophenoxy)methyl]propanenitrile
CID 103368358

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile (CID 103368266) is 2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile is N#CC(COc1ccc(Cl)cc1Br)C(F)(F)F.
What is the InChIKey of 2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is PNLURQIUZIVCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClF3NO/c11-8-3-7(12)1-2-9(8)17-5-6(4-16)10(13,14)15/h1-3,6H,5H2.
What are the key properties of 2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile?
2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 328.52 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-chlorophenoxy)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103368266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).