1-fluoro-4-(1-methoxybut-3-ynyl)benzene

C11H11FO — CID 121219866

IUPAC1-fluoro-4-(1-methoxybut-3-ynyl)benzene
SMILESC#CCC(OC)c1ccc(F)cc1
InChIInChI=1S/C11H11FO/c1-3-4-11(13-2)9-5-7-10(12)8-6-9/h1,5-8,11H,4H2,2H3
InChIKeyQUAATBXQBUKDIZ-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.54
Rot. Bonds3

About 1-fluoro-4-(1-methoxybut-3-ynyl)benzene

1-fluoro-4-(1-methoxybut-3-ynyl)benzene (PubChem CID 121219866) has the molecular formula C11H11FO and a molecular weight of 178.21 g/mol. Its IUPAC name is 1-fluoro-4-(1-methoxybut-3-ynyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(1-methoxybut-3-ynyl)benzene
PubChem CID121219866
Molecular FormulaC11H11FO
Molecular Weight178.21 g/mol
Exact Mass178.08
IUPAC Name1-fluoro-4-(1-methoxybut-3-ynyl)benzene
SMILESC#CCC(OC)c1ccc(F)cc1
InChIInChI=1S/C11H11FO/c1-3-4-11(13-2)9-5-7-10(12)8-6-9/h1,5-8,11H,4H2,2H3
InChIKeyQUAATBXQBUKDIZ-UHFFFAOYSA-N
XLogP2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-pent-4-yn-2-ylbenzene
CID 83930939
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine
CID 111714042
N-[1-(4-fluorophenyl)ethyl]pent-4-yn-2-amine
CID 115664214
3-(4-fluorophenyl)-3-methoxypropanamide
CID 69418867
N-(cyclopropylmethyl)-2-(4-fluorophenyl)-2-methoxy-N-prop-2-ynylethanesulfonamide
CID 167964826
(2R)-2-(4-fluorophenyl)-2-methoxyacetonitrile
CID 95566900
N-[(1S)-1-(4-fluorophenyl)ethyl]-2,2-dimethoxyethanamine
CID 81347893
tert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate
CID 87066473
3-(4-chlorophenyl)-3-methoxypropanenitrile;iodomethane
CID 126752025
(4-fluorophenyl)-[1-[2-methoxy-2-(4-methylphenyl)ethyl]piperidin-4-yl]methanone
CID 23515444
1-[1-methoxy-2-[2-methoxy-2-(4-methylphenyl)ethoxy]ethyl]-4-methylbenzene
CID 57166946
1-(4-fluorophenyl)-1-methoxy-N-methylmethanamine
CID 116961436

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(1-methoxybut-3-ynyl)benzene?
The IUPAC name of 1-fluoro-4-(1-methoxybut-3-ynyl)benzene (CID 121219866) is 1-fluoro-4-(1-methoxybut-3-ynyl)benzene.
What is the SMILES notation for 1-fluoro-4-(1-methoxybut-3-ynyl)benzene?
The canonical SMILES for 1-fluoro-4-(1-methoxybut-3-ynyl)benzene is C#CCC(OC)c1ccc(F)cc1.
What is the InChIKey of 1-fluoro-4-(1-methoxybut-3-ynyl)benzene?
The InChIKey is QUAATBXQBUKDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO/c1-3-4-11(13-2)9-5-7-10(12)8-6-9/h1,5-8,11H,4H2,2H3.
What are the key properties of 1-fluoro-4-(1-methoxybut-3-ynyl)benzene?
1-fluoro-4-(1-methoxybut-3-ynyl)benzene has a molecular weight of 178.21 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(1-methoxybut-3-ynyl)benzene is sourced from PubChem (CID 121219866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).