4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile

C10H6BrF4NO — CID 175381502

IUPAC4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile
SMILESN#Cc1ccc(Br)c(F)c1O[C@@H](CF)C(F)F
InChIInChI=1S/C10H6BrF4NO/c11-6-2-1-5(4-16)9(8(6)13)17-7(3-12)10(14)15/h1-2,7,10H,3H2/t7-/m0/s1
InChIKeyAHACEKJHJSVOMB-ZETCQYMHSA-N
MW312.06 g/mol
LogP3.44
Rot. Bonds4

About 4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile

4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile (PubChem CID 175381502) has the molecular formula C10H6BrF4NO and a molecular weight of 312.06 g/mol. Its IUPAC name is 4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile
PubChem CID175381502
Molecular FormulaC10H6BrF4NO
Molecular Weight312.06 g/mol
Exact Mass310.96
IUPAC Name4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile
SMILESN#Cc1ccc(Br)c(F)c1O[C@@H](CF)C(F)F
InChIInChI=1S/C10H6BrF4NO/c11-6-2-1-5(4-16)9(8(6)13)17-7(3-12)10(14)15/h1-2,7,10H,3H2/t7-/m0/s1
InChIKeyAHACEKJHJSVOMB-ZETCQYMHSA-N
XLogP3.44
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.06
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile
CID 175381487
4-(1,1,3-trifluoropropan-2-yloxy)benzonitrile
CID 175544534
2-amino-4-bromo-3-(difluoromethoxy)benzonitrile
CID 171013764
3-amino-4-bromo-2-fluorobenzonitrile
CID 162341586
4-bromo-2-fluoro-3-(methoxymethyl)benzonitrile
CID 170557800
2-bromo-4-(2,2-difluoroethoxy)benzonitrile
CID 107277090
4-bromo-3-fluoro-2-nitrobenzonitrile
CID 131054278
2-bromo-4-(2,2-difluoroethoxy)-3-fluorobenzonitrile
CID 107534426
3,6-dibromo-2-fluorobenzonitrile
CID 50997948
4-bromo-2-fluoro-3-(trifluoromethyl)benzonitrile
CID 131354783
4-bromo-2-(difluoromethoxy)-3-fluorophenol
CID 118834241
4-bromo-3-hydroxy-2-methoxybenzonitrile
CID 117328110

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile (CID 175381502) is 4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile is N#Cc1ccc(Br)c(F)c1O[C@@H](CF)C(F)F.
What is the InChIKey of 4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile?
The InChIKey is AHACEKJHJSVOMB-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H6BrF4NO/c11-6-2-1-5(4-16)9(8(6)13)17-7(3-12)10(14)15/h1-2,7,10H,3H2/t7-/m0/s1.
What are the key properties of 4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile?
4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile has a molecular weight of 312.06 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 175381502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).