1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene

C12H12ClFO — CID 81113534

IUPAC1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene
SMILESFCCCOc1cccc(C#CCCl)c1
InChIInChI=1S/C12H12ClFO/c13-7-2-5-11-4-1-6-12(10-11)15-9-3-8-14/h1,4,6,10H,3,7-9H2
InChIKeyVHTQAYVGXAOYOE-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.02
Rot. Bonds4

About 1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene

1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene (PubChem CID 81113534) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene
PubChem CID81113534
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene
SMILESFCCCOc1cccc(C#CCCl)c1
InChIInChI=1S/C12H12ClFO/c13-7-2-5-11-4-1-6-12(10-11)15-9-3-8-14/h1,4,6,10H,3,7-9H2
InChIKeyVHTQAYVGXAOYOE-UHFFFAOYSA-N
XLogP3.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.68
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

1-(3-chloroprop-1-ynyl)-3-(2-fluoroethoxy)benzene
CID 80695454
4-[3-(3-fluoropropoxy)phenyl]but-3-yn-1-ol
CID 81114378
1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene
CID 81113533
1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene
CID 114334344
1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene
CID 54956194
1-(3-chloroprop-1-ynyl)-3-(2-methylpropoxy)benzene
CID 60799909
1-(3-chloroprop-1-ynyl)-3-(cyclobutylmethoxy)benzene
CID 65458621
1-chloro-3-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 102858065
4-chloro-1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluorobenzene
CID 114857364
1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole
CID 61493662
1-[[3-(3-chloroprop-1-ynyl)phenoxy]methyl]-2-fluoro-3-methoxybenzene
CID 104794301
3-[3-(3,3,3-trifluoropropoxy)phenyl]prop-2-yn-1-amine
CID 64566759

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene (CID 81113534) is 1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene is FCCCOc1cccc(C#CCCl)c1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene?
The InChIKey is VHTQAYVGXAOYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO/c13-7-2-5-11-4-1-6-12(10-11)15-9-3-8-14/h1,4,6,10H,3,7-9H2.
What are the key properties of 1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene?
1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene has a molecular weight of 226.68 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene is sourced from PubChem (CID 81113534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).