acetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine

C18H16ClF4NO — CID 143474007

IUPACacetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine
SMILESC#C.CC=O.C[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C14H10ClF4N.C2H4O.C2H2/c1-8(13-3-2-11(15)7-20-13)9-4-10(14(17,18)19)6-12(16)5-9;1-2-3;1-2/h2-8H,1H3;2H,1H3;1-2H/t8-;;/m0../s1
InChIKeyAIKKTMXHQHEBAU-JZGIKJSDSA-N
MW373.78 g/mol
LogP5.50
Rot. Bonds2

About acetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine

acetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine (PubChem CID 143474007) has the molecular formula C18H16ClF4NO and a molecular weight of 373.78 g/mol. Its IUPAC name is acetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine.

Molecular Properties

Compound Nameacetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine
PubChem CID143474007
Molecular FormulaC18H16ClF4NO
Molecular Weight373.78 g/mol
Exact Mass373.09
IUPAC Nameacetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine
SMILESC#C.CC=O.C[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C14H10ClF4N.C2H4O.C2H2/c1-8(13-3-2-11(15)7-20-13)9-4-10(14(17,18)19)6-12(16)5-9;1-2-3;1-2/h2-8H,1H3;2H,1H3;1-2H/t8-;;/m0../s1
InChIKeyAIKKTMXHQHEBAU-JZGIKJSDSA-N
XLogP5.50
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.78
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine?
The IUPAC name of acetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine (CID 143474007) is acetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine.
What is the SMILES notation for acetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine?
The canonical SMILES for acetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine is C#C.CC=O.C[C@@H](c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of acetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine?
The InChIKey is AIKKTMXHQHEBAU-JZGIKJSDSA-N. The full InChI is InChI=1S/C14H10ClF4N.C2H4O.C2H2/c1-8(13-3-2-11(15)7-20-13)9-4-10(14(17,18)19)6-12(16)5-9;1-2-3;1-2/h2-8H,1H3;2H,1H3;1-2H/t8-;;/m0../s1.
What are the key properties of acetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine?
acetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine has a molecular weight of 373.78 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;acetylene;5-chloro-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]pyridine is sourced from PubChem (CID 143474007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).