acetylene;1-butyl-3-fluorobenzene

C12H15F — CID 142913636

IUPACacetylene;1-butyl-3-fluorobenzene
SMILESC#C.CCCCc1cccc(F)c1
InChIInChI=1S/C10H13F.C2H2/c1-2-3-5-9-6-4-7-10(11)8-9;1-2/h4,6-8H,2-3,5H2,1H3;1-2H
InChIKeyHWFCYYIAYSUZFH-UHFFFAOYSA-N
MW178.25 g/mol
LogP3.42
Rot. Bonds3

About acetylene;1-butyl-3-fluorobenzene

acetylene;1-butyl-3-fluorobenzene (PubChem CID 142913636) has the molecular formula C12H15F and a molecular weight of 178.25 g/mol. Its IUPAC name is acetylene;1-butyl-3-fluorobenzene.

Molecular Properties

Compound Nameacetylene;1-butyl-3-fluorobenzene
PubChem CID142913636
Molecular FormulaC12H15F
Molecular Weight178.25 g/mol
Exact Mass178.12
IUPAC Nameacetylene;1-butyl-3-fluorobenzene
SMILESC#C.CCCCc1cccc(F)c1
InChIInChI=1S/C10H13F.C2H2/c1-2-3-5-9-6-4-7-10(11)8-9;1-2/h4,6-8H,2-3,5H2,1H3;1-2H
InChIKeyHWFCYYIAYSUZFH-UHFFFAOYSA-N
XLogP3.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

but-1-yne;1-fluoro-3-pentylbenzene
CID 174779976
1,3-dipentylbenzene;fluorobenzene
CID 174957175
2-(3-fluorophenyl)ethanamine;undecan-1-amine
CID 158185766
1-butyl-4-[(3-fluorophenyl)methoxy]benzene
CID 162218759
acetic acid;1-fluoro-3-pentylbenzene;guanidine
CID 174775989
6-(3-fluorophenyl)hexan-3-ol
CID 64515590
5-butyl-8,10-difluorocyclodeca-1,3,5,7,9-pentaen-1-ol
CID 142878399
6-(3-fluorophenyl)hexan-3-one
CID 64521140
6-(3-fluorophenyl)hexan-1-amine
CID 95437731
4-butyl-2-(3-fluorophenyl)-1-phenylbenzene
CID 67893585
1,3-di(tetradecyl)benzene
CID 91053224
1-fluoro-3-[7-(triethoxymethyl)pentadecyl]benzene
CID 172751050

Frequently Asked Questions

What is the IUPAC name of acetylene;1-butyl-3-fluorobenzene?
The IUPAC name of acetylene;1-butyl-3-fluorobenzene (CID 142913636) is acetylene;1-butyl-3-fluorobenzene.
What is the SMILES notation for acetylene;1-butyl-3-fluorobenzene?
The canonical SMILES for acetylene;1-butyl-3-fluorobenzene is C#C.CCCCc1cccc(F)c1.
What is the InChIKey of acetylene;1-butyl-3-fluorobenzene?
The InChIKey is HWFCYYIAYSUZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F.C2H2/c1-2-3-5-9-6-4-7-10(11)8-9;1-2/h4,6-8H,2-3,5H2,1H3;1-2H.
What are the key properties of acetylene;1-butyl-3-fluorobenzene?
acetylene;1-butyl-3-fluorobenzene has a molecular weight of 178.25 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-butyl-3-fluorobenzene is sourced from PubChem (CID 142913636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).