4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile

C14H13F4NO2 — CID 115351360

IUPAC4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile
SMILESN#CC1(C(O)c2cc(F)cc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C14H13F4NO2/c15-11-6-9(5-10(7-11)14(16,17)18)12(20)13(8-19)1-3-21-4-2-13/h5-7,12,20H,1-4H2
InChIKeyBFSBISJYAVKOAQ-UHFFFAOYSA-N
MW303.25 g/mol
LogP3.20
Rot. Bonds2

About 4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile

4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile (PubChem CID 115351360) has the molecular formula C14H13F4NO2 and a molecular weight of 303.25 g/mol. Its IUPAC name is 4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile
PubChem CID115351360
Molecular FormulaC14H13F4NO2
Molecular Weight303.25 g/mol
Exact Mass303.09
IUPAC Name4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile
SMILESN#CC1(C(O)c2cc(F)cc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C14H13F4NO2/c15-11-6-9(5-10(7-11)14(16,17)18)12(20)13(8-19)1-3-21-4-2-13/h5-7,12,20H,1-4H2
InChIKeyBFSBISJYAVKOAQ-UHFFFAOYSA-N
XLogP3.20
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile?
The IUPAC name of 4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile (CID 115351360) is 4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile is N#CC1(C(O)c2cc(F)cc(C(F)(F)F)c2)CCOCC1.
What is the InChIKey of 4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile?
The InChIKey is BFSBISJYAVKOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4NO2/c15-11-6-9(5-10(7-11)14(16,17)18)12(20)13(8-19)1-3-21-4-2-13/h5-7,12,20H,1-4H2.
What are the key properties of 4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile?
4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile has a molecular weight of 303.25 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-5-(trifluoromethyl)phenyl]-hydroxymethyl]oxane-4-carbonitrile is sourced from PubChem (CID 115351360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).