1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid

C11H13F3N2O2 — CID 68725940

IUPAC1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid
SMILESCCC(Cc1ccc(C(F)(F)F)nc1)NC(=O)O
InChIInChI=1S/C11H13F3N2O2/c1-2-8(16-10(17)18)5-7-3-4-9(15-6-7)11(12,13)14/h3-4,6,8,16H,2,5H2,1H3,(H,17,18)
InChIKeyYSIDCCVFQOAXKQ-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.69
Rot. Bonds4

About 1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid

1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid (PubChem CID 68725940) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid.

Molecular Properties

Compound Name1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid
PubChem CID68725940
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid
SMILESCCC(Cc1ccc(C(F)(F)F)nc1)NC(=O)O
InChIInChI=1S/C11H13F3N2O2/c1-2-8(16-10(17)18)5-7-3-4-9(15-6-7)11(12,13)14/h3-4,6,8,16H,2,5H2,1H3,(H,17,18)
InChIKeyYSIDCCVFQOAXKQ-UHFFFAOYSA-N
XLogP2.69
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid?
The IUPAC name of 1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid (CID 68725940) is 1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid.
What is the SMILES notation for 1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid?
The canonical SMILES for 1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid is CCC(Cc1ccc(C(F)(F)F)nc1)NC(=O)O.
What is the InChIKey of 1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid?
The InChIKey is YSIDCCVFQOAXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-2-8(16-10(17)18)5-7-3-4-9(15-6-7)11(12,13)14/h3-4,6,8,16H,2,5H2,1H3,(H,17,18).
What are the key properties of 1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid?
1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid has a molecular weight of 262.23 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-ylcarbamic acid is sourced from PubChem (CID 68725940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).