3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile

C15H13F2NO — CID 58960148

IUPAC3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile
SMILESN#CCC(O)(C1=CC(F)=CCC1)c1cccc(F)c1
InChIInChI=1S/C15H13F2NO/c16-13-5-1-3-11(9-13)15(19,7-8-18)12-4-2-6-14(17)10-12/h1,3,5-6,9-10,19H,2,4,7H2
InChIKeyUNVYJXXMAVKNDH-UHFFFAOYSA-N
MW261.27 g/mol
LogP3.50
Rot. Bonds3

About 3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile

3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile (PubChem CID 58960148) has the molecular formula C15H13F2NO and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile
PubChem CID58960148
Molecular FormulaC15H13F2NO
Molecular Weight261.27 g/mol
Exact Mass261.10
IUPAC Name3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile
SMILESN#CCC(O)(C1=CC(F)=CCC1)c1cccc(F)c1
InChIInChI=1S/C15H13F2NO/c16-13-5-1-3-11(9-13)15(19,7-8-18)12-4-2-6-14(17)10-12/h1,3,5-6,9-10,19H,2,4,7H2
InChIKeyUNVYJXXMAVKNDH-UHFFFAOYSA-N
XLogP3.50
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile?
The IUPAC name of 3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile (CID 58960148) is 3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile.
What is the SMILES notation for 3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile?
The canonical SMILES for 3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile is N#CCC(O)(C1=CC(F)=CCC1)c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile?
The InChIKey is UNVYJXXMAVKNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO/c16-13-5-1-3-11(9-13)15(19,7-8-18)12-4-2-6-14(17)10-12/h1,3,5-6,9-10,19H,2,4,7H2.
What are the key properties of 3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile?
3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile has a molecular weight of 261.27 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorocyclohexa-1,3-dien-1-yl)-3-(3-fluorophenyl)-3-hydroxypropanenitrile is sourced from PubChem (CID 58960148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).