4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile

C10H6BrF4NO — CID 107670354

IUPAC4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(Br)C(F)(F)F)c(F)c1
InChIInChI=1S/C10H6BrF4NO/c11-9(10(13,14)15)5-17-8-2-1-6(4-16)3-7(8)12/h1-3,9H,5H2
InChIKeyKCIDNWXTSIXNIL-UHFFFAOYSA-N
MW312.06 g/mol
LogP3.40
Rot. Bonds3

About 4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile

4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile (PubChem CID 107670354) has the molecular formula C10H6BrF4NO and a molecular weight of 312.06 g/mol. Its IUPAC name is 4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile
PubChem CID107670354
Molecular FormulaC10H6BrF4NO
Molecular Weight312.06 g/mol
Exact Mass310.96
IUPAC Name4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile
SMILESN#Cc1ccc(OCC(Br)C(F)(F)F)c(F)c1
InChIInChI=1S/C10H6BrF4NO/c11-9(10(13,14)15)5-17-8-2-1-6(4-16)3-7(8)12/h1-3,9H,5H2
InChIKeyKCIDNWXTSIXNIL-UHFFFAOYSA-N
XLogP3.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.06
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile
CID 64758305
4-(3-bromo-2-methylpropoxy)-3-fluorobenzonitrile
CID 107670360
3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191
3-fluoro-4-(2-methylbutoxy)benzonitrile
CID 103792131
4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282
3-fluoro-4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)benzonitrile
CID 102722144
3-fluoro-4-(2-hydroxy-3-propan-2-yloxypropoxy)benzonitrile
CID 103849787
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
4-(9-bromononoxy)-3-fluorobenzonitrile
CID 107670352
4-[2-(4-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile
CID 107670256
2-(2-bromo-3,3,3-trifluoropropoxy)-1-fluoro-4-methylbenzene
CID 64855013
4-[2-(2-aminophenyl)-2-hydroxyethoxy]-3-fluorobenzonitrile
CID 107670198

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile?
The IUPAC name of 4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile (CID 107670354) is 4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile?
The canonical SMILES for 4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile is N#Cc1ccc(OCC(Br)C(F)(F)F)c(F)c1.
What is the InChIKey of 4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile?
The InChIKey is KCIDNWXTSIXNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF4NO/c11-9(10(13,14)15)5-17-8-2-1-6(4-16)3-7(8)12/h1-3,9H,5H2.
What are the key properties of 4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile?
4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile has a molecular weight of 312.06 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3,3,3-trifluoropropoxy)-3-fluorobenzonitrile is sourced from PubChem (CID 107670354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).