2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene

C13H19FO — CID 167311258

IUPAC2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=C(OCC2CC2)C=C(F)CC1
InChIInChI=1S/C13H19FO/c1-9(2)12-6-5-11(14)7-13(12)15-8-10-3-4-10/h7,9-10H,3-6,8H2,1-2H3
InChIKeyLQKGGSJYOBXYCY-UHFFFAOYSA-N
MW210.29 g/mol
LogP3.97
Rot. Bonds4

About 2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene

2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene (PubChem CID 167311258) has the molecular formula C13H19FO and a molecular weight of 210.29 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene
PubChem CID167311258
Molecular FormulaC13H19FO
Molecular Weight210.29 g/mol
Exact Mass210.14
IUPAC Name2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=C(OCC2CC2)C=C(F)CC1
InChIInChI=1S/C13H19FO/c1-9(2)12-6-5-11(14)7-13(12)15-8-10-3-4-10/h7,9-10H,3-6,8H2,1-2H3
InChIKeyLQKGGSJYOBXYCY-UHFFFAOYSA-N
XLogP3.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene (CID 167311258) is 2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene is CC(C)C1=C(OCC2CC2)C=C(F)CC1.
What is the InChIKey of 2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is LQKGGSJYOBXYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO/c1-9(2)12-6-5-11(14)7-13(12)15-8-10-3-4-10/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of 2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene?
2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 210.29 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-4-fluoro-1-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 167311258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).