(4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol

C16H16FN3O — CID 14990561

IUPAC(4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol
SMILESCC(C)n1nnc2cc(C(O)c3ccc(F)cc3)ccc21
InChIInChI=1S/C16H16FN3O/c1-10(2)20-15-8-5-12(9-14(15)18-19-20)16(21)11-3-6-13(17)7-4-11/h3-10,16,21H,1-2H3
InChIKeyIOQKLRWMDLLROT-UHFFFAOYSA-N
MW285.32 g/mol
LogP3.23
Rot. Bonds3

About (4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol

(4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol (PubChem CID 14990561) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is (4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol.

Molecular Properties

Compound Name(4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol
PubChem CID14990561
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC Name(4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol
SMILESCC(C)n1nnc2cc(C(O)c3ccc(F)cc3)ccc21
InChIInChI=1S/C16H16FN3O/c1-10(2)20-15-8-5-12(9-14(15)18-19-20)16(21)11-3-6-13(17)7-4-11/h3-10,16,21H,1-2H3
InChIKeyIOQKLRWMDLLROT-UHFFFAOYSA-N
XLogP3.23
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol?
The IUPAC name of (4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol (CID 14990561) is (4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol.
What is the SMILES notation for (4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol?
The canonical SMILES for (4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol is CC(C)n1nnc2cc(C(O)c3ccc(F)cc3)ccc21.
What is the InChIKey of (4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol?
The InChIKey is IOQKLRWMDLLROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c1-10(2)20-15-8-5-12(9-14(15)18-19-20)16(21)11-3-6-13(17)7-4-11/h3-10,16,21H,1-2H3.
What are the key properties of (4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol?
(4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol has a molecular weight of 285.32 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-(1-propan-2-ylbenzotriazol-5-yl)methanol is sourced from PubChem (CID 14990561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).