4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

C15H16ClF3O2 — CID 63214416

IUPAC4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESCc1cc(C#CCCl)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C15H16ClF3O2/c1-12-10-13(4-2-7-16)5-6-14(12)21-9-3-8-20-11-15(17,18)19/h5-6,10H,3,7-9,11H2,1H3
InChIKeyMOWLNYDSXYCUJI-UHFFFAOYSA-N
MW320.74 g/mol
LogP3.93
Rot. Bonds6

About 4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (PubChem CID 63214416) has the molecular formula C15H16ClF3O2 and a molecular weight of 320.74 g/mol. Its IUPAC name is 4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.

Molecular Properties

Compound Name4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
PubChem CID63214416
Molecular FormulaC15H16ClF3O2
Molecular Weight320.74 g/mol
Exact Mass320.08
IUPAC Name4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESCc1cc(C#CCCl)ccc1OCCCOCC(F)(F)F
InChIInChI=1S/C15H16ClF3O2/c1-12-10-13(4-2-7-16)5-6-14(12)21-9-3-8-20-11-15(17,18)19/h5-6,10H,3,7-9,11H2,1H3
InChIKeyMOWLNYDSXYCUJI-UHFFFAOYSA-N
XLogP3.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.74
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene with MolForge

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Related Compounds

3-[3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]prop-2-yn-1-ol
CID 63214543
4-(3-chloroprop-1-ynyl)-1-[3-(2-methoxyethoxy)propoxy]-2-methylbenzene
CID 103411433
4-[3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 63214842
4-(3-chloroprop-1-ynyl)-1-(ethoxymethoxy)-2-methylbenzene
CID 65369327
4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 55162879
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
4-(3-chloroprop-1-ynyl)-1-(cyclopentylmethoxy)-2-methylbenzene
CID 63419429
2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107698784
4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol
CID 64565315
2-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
CID 115982307
1-[[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]methyl]-4-fluoro-2-methylbenzene
CID 114348445
4-[2-[4-(3-chloroprop-1-ynyl)-2-methylphenoxy]ethyl]morpholine
CID 63214676

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The IUPAC name of 4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (CID 63214416) is 4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.
What is the SMILES notation for 4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The canonical SMILES for 4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is Cc1cc(C#CCCl)ccc1OCCCOCC(F)(F)F.
What is the InChIKey of 4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The InChIKey is MOWLNYDSXYCUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3O2/c1-12-10-13(4-2-7-16)5-6-14(12)21-9-3-8-20-11-15(17,18)19/h5-6,10H,3,7-9,11H2,1H3.
What are the key properties of 4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene has a molecular weight of 320.74 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is sourced from PubChem (CID 63214416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).