[1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid

C12H17FN2O2 — CID 67435062

IUPAC[1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid
SMILESCC(C)(C)CC(NC(=O)O)c1ccc(F)cn1
InChIInChI=1S/C12H17FN2O2/c1-12(2,3)6-10(15-11(16)17)9-5-4-8(13)7-14-9/h4-5,7,10,15H,6H2,1-3H3,(H,16,17)
InChIKeyZVALBWJQDGQAQQ-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.97
Rot. Bonds3

About [1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid

[1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid (PubChem CID 67435062) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is [1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid.

Molecular Properties

Compound Name[1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid
PubChem CID67435062
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name[1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid
SMILESCC(C)(C)CC(NC(=O)O)c1ccc(F)cn1
InChIInChI=1S/C12H17FN2O2/c1-12(2,3)6-10(15-11(16)17)9-5-4-8(13)7-14-9/h4-5,7,10,15H,6H2,1-3H3,(H,16,17)
InChIKeyZVALBWJQDGQAQQ-UHFFFAOYSA-N
XLogP2.97
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid?
The IUPAC name of [1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid (CID 67435062) is [1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid.
What is the SMILES notation for [1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid?
The canonical SMILES for [1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid is CC(C)(C)CC(NC(=O)O)c1ccc(F)cn1.
What is the InChIKey of [1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid?
The InChIKey is ZVALBWJQDGQAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-12(2,3)6-10(15-11(16)17)9-5-4-8(13)7-14-9/h4-5,7,10,15H,6H2,1-3H3,(H,16,17).
What are the key properties of [1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid?
[1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid has a molecular weight of 240.28 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-fluoro-2-pyridinyl)-3,3-dimethylbutyl]carbamic acid is sourced from PubChem (CID 67435062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).