N-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid

C11H11F6N3O3 — CID 162328777

IUPACN-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid
SMILESNCc1ccnc(NC(=O)CC(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O.C2HF3O2/c10-9(11,12)4-8(16)15-7-3-6(5-13)1-2-14-7;3-2(4,5)1(6)7/h1-3H,4-5,13H2,(H,14,15,16);(H,6,7)
InChIKeyDLHVIZACHCQOMO-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.06
Rot. Bonds3

About N-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid

N-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid (PubChem CID 162328777) has the molecular formula C11H11F6N3O3 and a molecular weight of 347.22 g/mol. Its IUPAC name is N-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid
PubChem CID162328777
Molecular FormulaC11H11F6N3O3
Molecular Weight347.22 g/mol
Exact Mass347.07
IUPAC NameN-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid
SMILESNCc1ccnc(NC(=O)CC(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O.C2HF3O2/c10-9(11,12)4-8(16)15-7-3-6(5-13)1-2-14-7;3-2(4,5)1(6)7/h1-3H,4-5,13H2,(H,14,15,16);(H,6,7)
InChIKeyDLHVIZACHCQOMO-UHFFFAOYSA-N
XLogP2.06
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid (CID 162328777) is N-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid is NCc1ccnc(NC(=O)CC(F)(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is DLHVIZACHCQOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O.C2HF3O2/c10-9(11,12)4-8(16)15-7-3-6(5-13)1-2-14-7;3-2(4,5)1(6)7/h1-3H,4-5,13H2,(H,14,15,16);(H,6,7).
What are the key properties of N-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid?
N-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 347.22 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)-2-pyridinyl]-3,3,3-trifluoropropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162328777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).