3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol

C19H28FNO2 — CID 164603669

IUPAC3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol
SMILESCC1=C(COc2cc(F)cc(C(O)CCN)c2)C(C)(C)CCC1
InChIInChI=1S/C19H28FNO2/c1-13-5-4-7-19(2,3)17(13)12-23-16-10-14(9-15(20)11-16)18(22)6-8-21/h9-11,18,22H,4-8,12,21H2,1-3H3
InChIKeyZYRYMRYHINSDHF-UHFFFAOYSA-N
MW321.44 g/mol
LogP4.11
Rot. Bonds6

About 3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol

3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol (PubChem CID 164603669) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is 3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol
PubChem CID164603669
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Name3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol
SMILESCC1=C(COc2cc(F)cc(C(O)CCN)c2)C(C)(C)CCC1
InChIInChI=1S/C19H28FNO2/c1-13-5-4-7-19(2,3)17(13)12-23-16-10-14(9-15(20)11-16)18(22)6-8-21/h9-11,18,22H,4-8,12,21H2,1-3H3
InChIKeyZYRYMRYHINSDHF-UHFFFAOYSA-N
XLogP4.11
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol (CID 164603669) is 3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol is CC1=C(COc2cc(F)cc(C(O)CCN)c2)C(C)(C)CCC1.
What is the InChIKey of 3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol?
The InChIKey is ZYRYMRYHINSDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO2/c1-13-5-4-7-19(2,3)17(13)12-23-16-10-14(9-15(20)11-16)18(22)6-8-21/h9-11,18,22H,4-8,12,21H2,1-3H3.
What are the key properties of 3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol?
3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol has a molecular weight of 321.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-fluoro-5-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol is sourced from PubChem (CID 164603669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).