(1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol

C15H22FNO — CID 78946729

IUPAC(1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol
SMILESCC1CCCN(c2ccc([C@@H](C)O)cc2F)CC1
InChIInChI=1S/C15H22FNO/c1-11-4-3-8-17(9-7-11)15-6-5-13(12(2)18)10-14(15)16/h5-6,10-12,18H,3-4,7-9H2,1-2H3/t11?,12-/m1/s1
InChIKeyXROTUMOQAAMPAL-PIJUOVFKSA-N
MW251.34 g/mol
LogP3.51
Rot. Bonds2

About (1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol

(1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol (PubChem CID 78946729) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is (1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol
PubChem CID78946729
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC Name(1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol
SMILESCC1CCCN(c2ccc([C@@H](C)O)cc2F)CC1
InChIInChI=1S/C15H22FNO/c1-11-4-3-8-17(9-7-11)15-6-5-13(12(2)18)10-14(15)16/h5-6,10-12,18H,3-4,7-9H2,1-2H3/t11?,12-/m1/s1
InChIKeyXROTUMOQAAMPAL-PIJUOVFKSA-N
XLogP3.51
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol?
The IUPAC name of (1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol (CID 78946729) is (1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol is CC1CCCN(c2ccc([C@@H](C)O)cc2F)CC1.
What is the InChIKey of (1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol?
The InChIKey is XROTUMOQAAMPAL-PIJUOVFKSA-N. The full InChI is InChI=1S/C15H22FNO/c1-11-4-3-8-17(9-7-11)15-6-5-13(12(2)18)10-14(15)16/h5-6,10-12,18H,3-4,7-9H2,1-2H3/t11?,12-/m1/s1.
What are the key properties of (1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol?
(1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol has a molecular weight of 251.34 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-fluoro-4-(4-methylazepan-1-yl)phenyl]ethanol is sourced from PubChem (CID 78946729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).