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

C10H7BrF3NO — CID 175381487

IUPAC4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile
SMILESN#Cc1ccc(Br)cc1O[C@@H](CF)C(F)F
InChIInChI=1S/C10H7BrF3NO/c11-7-2-1-6(5-15)8(3-7)16-9(4-12)10(13)14/h1-3,9-10H,4H2/t9-/m0/s1
InChIKeyJUDQVZWXSMYBPK-VIFPVBQESA-N
MW294.07 g/mol
LogP3.30
Rot. Bonds4

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

4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile (PubChem CID 175381487) has the molecular formula C10H7BrF3NO and a molecular weight of 294.07 g/mol. Its IUPAC name is 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile
PubChem CID175381487
Molecular FormulaC10H7BrF3NO
Molecular Weight294.07 g/mol
Exact Mass292.97
IUPAC Name4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile
SMILESN#Cc1ccc(Br)cc1O[C@@H](CF)C(F)F
InChIInChI=1S/C10H7BrF3NO/c11-7-2-1-6(5-15)8(3-7)16-9(4-12)10(13)14/h1-3,9-10H,4H2/t9-/m0/s1
InChIKeyJUDQVZWXSMYBPK-VIFPVBQESA-N
XLogP3.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.07
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile (CID 175381487) is 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile is N#Cc1ccc(Br)cc1O[C@@H](CF)C(F)F.
What is the InChIKey of 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile?
The InChIKey is JUDQVZWXSMYBPK-VIFPVBQESA-N. The full InChI is InChI=1S/C10H7BrF3NO/c11-7-2-1-6(5-15)8(3-7)16-9(4-12)10(13)14/h1-3,9-10H,4H2/t9-/m0/s1.
What are the key properties of 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile?
4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile has a molecular weight of 294.07 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2S)-1,1,3-trifluoropropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 175381487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).