1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol

C13H16F2N4O — CID 155675460

IUPAC1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol
SMILESCCCCCC(O)(F)c1ccc(F)cc1-c1nn[nH]n1
InChIInChI=1S/C13H16F2N4O/c1-2-3-4-7-13(15,20)11-6-5-9(14)8-10(11)12-16-18-19-17-12/h5-6,8,20H,2-4,7H2,1H3,(H,16,17,18,19)
InChIKeyKUORSXRXZMBRIT-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.70
Rot. Bonds6

About 1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol

1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol (PubChem CID 155675460) has the molecular formula C13H16F2N4O and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol.

Molecular Properties

Compound Name1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol
PubChem CID155675460
Molecular FormulaC13H16F2N4O
Molecular Weight282.29 g/mol
Exact Mass282.13
IUPAC Name1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol
SMILESCCCCCC(O)(F)c1ccc(F)cc1-c1nn[nH]n1
InChIInChI=1S/C13H16F2N4O/c1-2-3-4-7-13(15,20)11-6-5-9(14)8-10(11)12-16-18-19-17-12/h5-6,8,20H,2-4,7H2,1H3,(H,16,17,18,19)
InChIKeyKUORSXRXZMBRIT-UHFFFAOYSA-N
XLogP2.70
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol?
The IUPAC name of 1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol (CID 155675460) is 1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol.
What is the SMILES notation for 1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol?
The canonical SMILES for 1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol is CCCCCC(O)(F)c1ccc(F)cc1-c1nn[nH]n1.
What is the InChIKey of 1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol?
The InChIKey is KUORSXRXZMBRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O/c1-2-3-4-7-13(15,20)11-6-5-9(14)8-10(11)12-16-18-19-17-12/h5-6,8,20H,2-4,7H2,1H3,(H,16,17,18,19).
What are the key properties of 1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol?
1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol has a molecular weight of 282.29 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-1-[4-fluoro-2-(2H-tetrazol-5-yl)phenyl]hexan-1-ol is sourced from PubChem (CID 155675460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).