2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine

C15H12F6N2O — CID 160804055

IUPAC2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine
SMILESNCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1.O=CC(F)(F)F
InChIInChI=1S/C13H11F3N2.C2HF3O/c14-13(15,16)11-3-1-10(2-4-11)12-7-9(8-17)5-6-18-12;3-2(4,5)1-6/h1-7H,8,17H2;1H
InChIKeySDLMQDNZZHBRDH-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.97
Rot. Bonds2

About 2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine

2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine (PubChem CID 160804055) has the molecular formula C15H12F6N2O and a molecular weight of 350.26 g/mol. Its IUPAC name is 2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine.

Molecular Properties

Compound Name2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine
PubChem CID160804055
Molecular FormulaC15H12F6N2O
Molecular Weight350.26 g/mol
Exact Mass350.09
IUPAC Name2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine
SMILESNCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1.O=CC(F)(F)F
InChIInChI=1S/C13H11F3N2.C2HF3O/c14-13(15,16)11-3-1-10(2-4-11)12-7-9(8-17)5-6-18-12;3-2(4,5)1-6/h1-7H,8,17H2;1H
InChIKeySDLMQDNZZHBRDH-UHFFFAOYSA-N
XLogP3.97
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine?
The IUPAC name of 2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine (CID 160804055) is 2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine.
What is the SMILES notation for 2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine?
The canonical SMILES for 2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine is NCc1ccnc(-c2ccc(C(F)(F)F)cc2)c1.O=CC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine?
The InChIKey is SDLMQDNZZHBRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2.C2HF3O/c14-13(15,16)11-3-1-10(2-4-11)12-7-9(8-17)5-6-18-12;3-2(4,5)1-6/h1-7H,8,17H2;1H.
What are the key properties of 2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine?
2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine has a molecular weight of 350.26 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetaldehyde;[2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine is sourced from PubChem (CID 160804055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).