3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile

C19H26FNO2 — CID 164603680

IUPAC3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile
SMILESCC1=C(COC2(F)C=CC=CC2C(O)CC#N)C(C)(C)CCC1
InChIInChI=1S/C19H26FNO2/c1-14-7-6-10-18(2,3)16(14)13-23-19(20)11-5-4-8-15(19)17(22)9-12-21/h4-5,8,11,15,17,22H,6-7,9-10,13H2,1-3H3
InChIKeyITFHTBOWGHJZOQ-UHFFFAOYSA-N
MW319.42 g/mol
LogP4.21
Rot. Bonds5

About 3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile

3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile (PubChem CID 164603680) has the molecular formula C19H26FNO2 and a molecular weight of 319.42 g/mol. Its IUPAC name is 3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile
PubChem CID164603680
Molecular FormulaC19H26FNO2
Molecular Weight319.42 g/mol
Exact Mass319.19
IUPAC Name3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile
SMILESCC1=C(COC2(F)C=CC=CC2C(O)CC#N)C(C)(C)CCC1
InChIInChI=1S/C19H26FNO2/c1-14-7-6-10-18(2,3)16(14)13-23-19(20)11-5-4-8-15(19)17(22)9-12-21/h4-5,8,11,15,17,22H,6-7,9-10,13H2,1-3H3
InChIKeyITFHTBOWGHJZOQ-UHFFFAOYSA-N
XLogP4.21
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile?
The IUPAC name of 3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile (CID 164603680) is 3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile.
What is the SMILES notation for 3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile?
The canonical SMILES for 3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile is CC1=C(COC2(F)C=CC=CC2C(O)CC#N)C(C)(C)CCC1.
What is the InChIKey of 3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile?
The InChIKey is ITFHTBOWGHJZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO2/c1-14-7-6-10-18(2,3)16(14)13-23-19(20)11-5-4-8-15(19)17(22)9-12-21/h4-5,8,11,15,17,22H,6-7,9-10,13H2,1-3H3.
What are the key properties of 3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile?
3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile has a molecular weight of 319.42 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-6-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]cyclohexa-2,4-dien-1-yl]-3-hydroxypropanenitrile is sourced from PubChem (CID 164603680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).