1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol

C16H21FN2O — CID 22762796

IUPAC1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol
SMILESCCCC(O)(CCc1ccc(F)cc1)Cn1ccnc1
InChIInChI=1S/C16H21FN2O/c1-2-8-16(20,12-19-11-10-18-13-19)9-7-14-3-5-15(17)6-4-14/h3-6,10-11,13,20H,2,7-9,12H2,1H3
InChIKeyMPYXHPFPASEDOU-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.19
Rot. Bonds7

About 1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol

1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol (PubChem CID 22762796) has the molecular formula C16H21FN2O and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol
PubChem CID22762796
Molecular FormulaC16H21FN2O
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol
SMILESCCCC(O)(CCc1ccc(F)cc1)Cn1ccnc1
InChIInChI=1S/C16H21FN2O/c1-2-8-16(20,12-19-11-10-18-13-19)9-7-14-3-5-15(17)6-4-14/h3-6,10-11,13,20H,2,7-9,12H2,1H3
InChIKeyMPYXHPFPASEDOU-UHFFFAOYSA-N
XLogP3.19
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol?
The IUPAC name of 1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol (CID 22762796) is 1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol?
The canonical SMILES for 1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol is CCCC(O)(CCc1ccc(F)cc1)Cn1ccnc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol?
The InChIKey is MPYXHPFPASEDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-2-8-16(20,12-19-11-10-18-13-19)9-7-14-3-5-15(17)6-4-14/h3-6,10-11,13,20H,2,7-9,12H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol?
1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol has a molecular weight of 276.36 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(imidazol-1-ylmethyl)hexan-3-ol is sourced from PubChem (CID 22762796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).