[5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid

C9H9F3N2O2 — CID 69019650

IUPAC[5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(CC(F)(F)F)cn1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)3-6-1-2-7(13-4-6)5-14-8(15)16/h1-2,4,14H,3,5H2,(H,15,16)
InChIKeyHYOOJTHKMSIZLM-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.95
Rot. Bonds3

About [5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid

[5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid (PubChem CID 69019650) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is [5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid.

Molecular Properties

Compound Name[5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid
PubChem CID69019650
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name[5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(CC(F)(F)F)cn1
InChIInChI=1S/C9H9F3N2O2/c10-9(11,12)3-6-1-2-7(13-4-6)5-14-8(15)16/h1-2,4,14H,3,5H2,(H,15,16)
InChIKeyHYOOJTHKMSIZLM-UHFFFAOYSA-N
XLogP1.95
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid?
The IUPAC name of [5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid (CID 69019650) is [5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid.
What is the SMILES notation for [5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid?
The canonical SMILES for [5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid is O=C(O)NCc1ccc(CC(F)(F)F)cn1.
What is the InChIKey of [5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid?
The InChIKey is HYOOJTHKMSIZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c10-9(11,12)3-6-1-2-7(13-4-6)5-14-8(15)16/h1-2,4,14H,3,5H2,(H,15,16).
What are the key properties of [5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid?
[5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid has a molecular weight of 234.18 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2,2-trifluoroethyl)-2-pyridinyl]methylcarbamic acid is sourced from PubChem (CID 69019650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).