[(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate

C11H8F3NO2 — CID 155935610

IUPAC[(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate
SMILESN#C[C@@H](CC(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)6-9(7-15)17-10(16)8-4-2-1-3-5-8/h1-5,9H,6H2/t9-/m1/s1
InChIKeyMXURMFDKAVQUDW-SECBINFHSA-N
MW243.18 g/mol
LogP2.69
Rot. Bonds3

About [(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate

[(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate (PubChem CID 155935610) has the molecular formula C11H8F3NO2 and a molecular weight of 243.18 g/mol. Its IUPAC name is [(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate
PubChem CID155935610
Molecular FormulaC11H8F3NO2
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name[(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate
SMILESN#C[C@@H](CC(F)(F)F)OC(=O)c1ccccc1
InChIInChI=1S/C11H8F3NO2/c12-11(13,14)6-9(7-15)17-10(16)8-4-2-1-3-5-8/h1-5,9H,6H2/t9-/m1/s1
InChIKeyMXURMFDKAVQUDW-SECBINFHSA-N
XLogP2.69
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Propyl Benzoate
CID 16846
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165
Isobutyl Benzoate
CID 61048
Isopropyl Benzoate
CID 13654
Amyl Benzoate
CID 16296
Allyl benzoate
CID 11406
3-Methylbut-3-enyl benzoate
CID 521364
Hex-3-enyl benzoate
CID 5352601

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate?
The IUPAC name of [(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate (CID 155935610) is [(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate.
What is the SMILES notation for [(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate?
The canonical SMILES for [(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate is N#C[C@@H](CC(F)(F)F)OC(=O)c1ccccc1.
What is the InChIKey of [(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate?
The InChIKey is MXURMFDKAVQUDW-SECBINFHSA-N. The full InChI is InChI=1S/C11H8F3NO2/c12-11(13,14)6-9(7-15)17-10(16)8-4-2-1-3-5-8/h1-5,9H,6H2/t9-/m1/s1.
What are the key properties of [(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate?
[(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate has a molecular weight of 243.18 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyano-3,3,3-trifluoropropyl] benzoate is sourced from PubChem (CID 155935610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).