1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene

C12H12ClFO — CID 81113533

IUPAC1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene
SMILESFCCCOc1ccc(C#CCCl)cc1
InChIInChI=1S/C12H12ClFO/c13-8-1-3-11-4-6-12(7-5-11)15-10-2-9-14/h4-7H,2,8-10H2
InChIKeyVNOVPLGRFJXOST-UHFFFAOYSA-N
MW226.68 g/mol
LogP3.02
Rot. Bonds4

About 1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene

1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene (PubChem CID 81113533) has the molecular formula C12H12ClFO and a molecular weight of 226.68 g/mol. Its IUPAC name is 1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene.

Molecular Properties

Compound Name1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene
PubChem CID81113533
Molecular FormulaC12H12ClFO
Molecular Weight226.68 g/mol
Exact Mass226.06
IUPAC Name1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene
SMILESFCCCOc1ccc(C#CCCl)cc1
InChIInChI=1S/C12H12ClFO/c13-8-1-3-11-4-6-12(7-5-11)15-10-2-9-14/h4-7H,2,8-10H2
InChIKeyVNOVPLGRFJXOST-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-(3-fluoropropoxy)benzene
CID 81113534
1-(3-chloroprop-1-ynyl)-3-(2-fluoroethoxy)benzene
CID 80695454
1-(3-chloroprop-1-ynyl)-4-methoxybenzene
CID 60801100
2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene
CID 63419004
4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol
CID 81113064
1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene
CID 121289647
2-[4-(4-chlorobut-1-ynyl)phenoxy]ethanol
CID 170468023
4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
CID 103012849
1,4-bis(3-chloropropoxy)benzene
CID 20523958
[4-(3-chloroprop-1-ynyl)phenoxy]cycloheptane
CID 82922764
3-[4-(4-methylpentoxy)phenyl]prop-2-yn-1-amine
CID 83162144
1-(2-butoxyethoxy)-3-(3-chloroprop-1-ynyl)benzene
CID 54956194

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene?
The IUPAC name of 1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene (CID 81113533) is 1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene.
What is the SMILES notation for 1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene?
The canonical SMILES for 1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene is FCCCOc1ccc(C#CCCl)cc1.
What is the InChIKey of 1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene?
The InChIKey is VNOVPLGRFJXOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO/c13-8-1-3-11-4-6-12(7-5-11)15-10-2-9-14/h4-7H,2,8-10H2.
What are the key properties of 1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene?
1-(3-chloroprop-1-ynyl)-4-(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)-4-(3-fluoropropoxy)benzene is sourced from PubChem (CID 81113533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).