1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol

C13H16ClFN4O — CID 155675471

IUPAC1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol
SMILESCCCCCC(O)(F)c1ccc(Cl)cc1-c1nn[nH]n1
InChIInChI=1S/C13H16ClFN4O/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)
InChIKeyXINAQNWWEXOMGJ-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.21
Rot. Bonds6

About 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol

1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol (PubChem CID 155675471) has the molecular formula C13H16ClFN4O and a molecular weight of 298.75 g/mol. Its IUPAC name is 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol.

Molecular Properties

Compound Name1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol
PubChem CID155675471
Molecular FormulaC13H16ClFN4O
Molecular Weight298.75 g/mol
Exact Mass298.10
IUPAC Name1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol
SMILESCCCCCC(O)(F)c1ccc(Cl)cc1-c1nn[nH]n1
InChIInChI=1S/C13H16ClFN4O/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)
InChIKeyXINAQNWWEXOMGJ-UHFFFAOYSA-N
XLogP3.21
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.21
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-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol?
The IUPAC name of 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol (CID 155675471) is 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol.
What is the SMILES notation for 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol?
The canonical SMILES for 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol is CCCCCC(O)(F)c1ccc(Cl)cc1-c1nn[nH]n1.
What is the InChIKey of 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol?
The InChIKey is XINAQNWWEXOMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN4O/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-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol?
1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol has a molecular weight of 298.75 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-1-fluorohexan-1-ol is sourced from PubChem (CID 155675471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).