acetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine

C9H11F3N2O2 — CID 138040470

IUPACacetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine
SMILESCC(=O)O.NCc1cccnc1C(F)(F)F
InChIInChI=1S/C7H7F3N2.C2H4O2/c8-7(9,10)6-5(4-11)2-1-3-12-6;1-2(3)4/h1-3H,4,11H2;1H3,(H,3,4)
InChIKeyBLGPRSKPIZDSRL-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.65
Rot. Bonds1

About acetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine

acetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine (PubChem CID 138040470) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is acetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine.

Molecular Properties

Compound Nameacetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine
PubChem CID138040470
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Nameacetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine
SMILESCC(=O)O.NCc1cccnc1C(F)(F)F
InChIInChI=1S/C7H7F3N2.C2H4O2/c8-7(9,10)6-5(4-11)2-1-3-12-6;1-2(3)4/h1-3H,4,11H2;1H3,(H,3,4)
InChIKeyBLGPRSKPIZDSRL-UHFFFAOYSA-N
XLogP1.65
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine?
The IUPAC name of acetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine (CID 138040470) is acetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine.
What is the SMILES notation for acetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine?
The canonical SMILES for acetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine is CC(=O)O.NCc1cccnc1C(F)(F)F.
What is the InChIKey of acetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine?
The InChIKey is BLGPRSKPIZDSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2.C2H4O2/c8-7(9,10)6-5(4-11)2-1-3-12-6;1-2(3)4/h1-3H,4,11H2;1H3,(H,3,4).
What are the key properties of acetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine?
acetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine has a molecular weight of 236.19 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[2-(trifluoromethyl)-3-pyridinyl]methanamine is sourced from PubChem (CID 138040470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).