5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine

C18H16F3NO — CID 19386237

IUPAC5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine
SMILESCCCCC#Cc1ccc(-c2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C18H16F3NO/c1-2-3-4-5-6-14-7-12-17(22-13-14)15-8-10-16(11-9-15)23-18(19,20)21/h7-13H,2-4H2,1H3
InChIKeyDBQVWUGHZFUEKC-UHFFFAOYSA-N
MW319.33 g/mol
LogP5.19
Rot. Bonds4

About 5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine

5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine (PubChem CID 19386237) has the molecular formula C18H16F3NO and a molecular weight of 319.33 g/mol. Its IUPAC name is 5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine.

Molecular Properties

Compound Name5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine
PubChem CID19386237
Molecular FormulaC18H16F3NO
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine
SMILESCCCCC#Cc1ccc(-c2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C18H16F3NO/c1-2-3-4-5-6-14-7-12-17(22-13-14)15-8-10-16(11-9-15)23-18(19,20)21/h7-13H,2-4H2,1H3
InChIKeyDBQVWUGHZFUEKC-UHFFFAOYSA-N
XLogP5.19
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.33
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine
CID 19386370
1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
CID 67889873
N-methyl-1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine
CID 141113146
6-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 3129237
2-(4-fluorophenyl)-5-hex-1-ynylpyrimidine
CID 19386416
1-[(2-methylpropan-2-yl)oxy]-4-non-1-ynylbenzene
CID 146002768
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
2-methyl-6-[4-(trifluoromethoxy)phenyl]hex-5-yn-2-ol
CID 69465122
1-fluoro-4-(4-hex-1-ynylphenyl)benzene
CID 19386407
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
5-butoxy-2-[4-[2-(6-fluoronaphthalen-2-yl)ethynyl]phenyl]pyridine
CID 139859259

Frequently Asked Questions

What is the IUPAC name of 5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine?
The IUPAC name of 5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine (CID 19386237) is 5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine.
What is the SMILES notation for 5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine?
The canonical SMILES for 5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine is CCCCC#Cc1ccc(-c2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of 5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine?
The InChIKey is DBQVWUGHZFUEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO/c1-2-3-4-5-6-14-7-12-17(22-13-14)15-8-10-16(11-9-15)23-18(19,20)21/h7-13H,2-4H2,1H3.
What are the key properties of 5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine?
5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine has a molecular weight of 319.33 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine is sourced from PubChem (CID 19386237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).