4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene

C12H12ClFO — CID 114675396

IUPAC4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene
SMILESCC(C)Oc1cc(C#CCCl)ccc1F
InChIInChI=1S/C12H12ClFO/c1-9(2)15-12-8-10(4-3-7-13)5-6-11(12)14/h5-6,8-9H,7H2,1-2H3
InChIKeyLHZCVPXLSVRSMB-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.20
Rot. Bonds2

About 4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene

4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene (PubChem CID 114675396) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is 4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene
PubChem CID114675396
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene
SMILESCC(C)Oc1cc(C#CCCl)ccc1F
InChIInChI=1S/C12H12ClFO/c1-9(2)15-12-8-10(4-3-7-13)5-6-11(12)14/h5-6,8-9H,7H2,1-2H3
InChIKeyLHZCVPXLSVRSMB-UHFFFAOYSA-N
XLogP3.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene 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

4-(3-chloroprop-1-ynyl)-2-(ethoxymethoxy)-1-fluorobenzene
CID 114675452
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]-1,3-difluorobenzene
CID 114932808
4-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]pyridine
CID 114675436
5-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]-1-methylpyrazole
CID 103012928
4-(3-methyl-4-propan-2-yloxyphenyl)but-3-yn-1-ol
CID 63214458
3-[2-[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]ethyl]pyridine
CID 114675498
2-[[5-(3-chloroprop-1-ynyl)-2-fluorophenoxy]methyl]bicyclo[2.2.1]heptane
CID 114675522
1-(difluoromethoxy)-4-[2-(4-fluoro-3-propan-2-yloxyphenyl)ethynyl]-2-methylbenzene;1-[4-(difluoromethoxy)-3-methylphenyl]-2-(4-fluoro-3-propan-2-yloxyphenyl)ethane-1,2-dione
CID 159381431
2-(3-chloroprop-1-ynyl)-6-(difluoromethoxy)naphthalene
CID 54995919
4-(2,2-dimethylpropyl)-1-fluoro-2-propan-2-yloxybenzene
CID 58157929
4-(4-chlorobut-1-ynyl)-1-fluoro-2-phenylmethoxybenzene
CID 114675605
1-fluoro-4-(2-methylbutyl)-2-propan-2-yloxybenzene
CID 70850763

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene?
The IUPAC name of 4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene (CID 114675396) is 4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene.
What is the SMILES notation for 4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene?
The canonical SMILES for 4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene is CC(C)Oc1cc(C#CCCl)ccc1F.
What is the InChIKey of 4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene?
The InChIKey is LHZCVPXLSVRSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO/c1-9(2)15-12-8-10(4-3-7-13)5-6-11(12)14/h5-6,8-9H,7H2,1-2H3.
What are the key properties of 4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene?
4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene has a molecular weight of 226.68 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroprop-1-ynyl)-1-fluoro-2-propan-2-yloxybenzene is sourced from PubChem (CID 114675396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).