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

C19H28FNO2 — CID 164603642

IUPAC3-amino-1-[2-fluoro-3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol
SMILESCC1=C(COc2cccc(C(O)CCN)c2F)C(C)(C)CCC1
InChIInChI=1S/C19H28FNO2/c1-13-6-5-10-19(2,3)15(13)12-23-17-8-4-7-14(18(17)20)16(22)9-11-21/h4,7-8,16,22H,5-6,9-12,21H2,1-3H3
InChIKeyQPLWJHDEDBWQOQ-UHFFFAOYSA-N
MW321.44 g/mol
LogP4.11
Rot. Bonds6

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

3-amino-1-[2-fluoro-3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol (PubChem CID 164603642) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is 3-amino-1-[2-fluoro-3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[2-fluoro-3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol
PubChem CID164603642
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Name3-amino-1-[2-fluoro-3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol
SMILESCC1=C(COc2cccc(C(O)CCN)c2F)C(C)(C)CCC1
InChIInChI=1S/C19H28FNO2/c1-13-6-5-10-19(2,3)15(13)12-23-17-8-4-7-14(18(17)20)16(22)9-11-21/h4,7-8,16,22H,5-6,9-12,21H2,1-3H3
InChIKeyQPLWJHDEDBWQOQ-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-fluoro-3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol?
The IUPAC name of 3-amino-1-[2-fluoro-3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol (CID 164603642) is 3-amino-1-[2-fluoro-3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[2-fluoro-3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol?
The canonical SMILES for 3-amino-1-[2-fluoro-3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol is CC1=C(COc2cccc(C(O)CCN)c2F)C(C)(C)CCC1.
What is the InChIKey of 3-amino-1-[2-fluoro-3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol?
The InChIKey is QPLWJHDEDBWQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO2/c1-13-6-5-10-19(2,3)15(13)12-23-17-8-4-7-14(18(17)20)16(22)9-11-21/h4,7-8,16,22H,5-6,9-12,21H2,1-3H3.
What are the key properties of 3-amino-1-[2-fluoro-3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol?
3-amino-1-[2-fluoro-3-[(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-[2-fluoro-3-[(2,6,6-trimethylcyclohexen-1-yl)methoxy]phenyl]propan-1-ol is sourced from PubChem (CID 164603642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).