1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene

C14H17FO2 — CID 83922757

IUPAC1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene
SMILESCC#CC(C)Cc1cc(OC)c(OC)cc1F
InChIInChI=1S/C14H17FO2/c1-5-6-10(2)7-11-8-13(16-3)14(17-4)9-12(11)15/h8-10H,7H2,1-4H3
InChIKeyAPDXEFQTCLLIGJ-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.04
Rot. Bonds4

About 1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene

1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene (PubChem CID 83922757) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is 1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene.

Molecular Properties

Compound Name1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene
PubChem CID83922757
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene
SMILESCC#CC(C)Cc1cc(OC)c(OC)cc1F
InChIInChI=1S/C14H17FO2/c1-5-6-10(2)7-11-8-13(16-3)14(17-4)9-12(11)15/h8-10H,7H2,1-4H3
InChIKeyAPDXEFQTCLLIGJ-UHFFFAOYSA-N
XLogP3.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-6-(2-methylpent-3-ynyl)phenol
CID 83930653
4-fluoro-2-(2-methylpent-3-ynyl)-1-propoxybenzene
CID 83944195
1-(2,4-difluoro-5-methoxyphenyl)propan-2-ol
CID 117290712
1,2-diethoxy-4-fluoro-5-(2-methylbut-3-ynyl)benzene
CID 83923128
1-fluoro-4,5-dimethyl-2-(2-methylhex-3-ynyl)benzene
CID 83931656
1,2-difluoro-4,5-dimethoxybenzene
CID 853175
2-(2-fluoro-4-methoxy-5-propan-2-yloxyphenyl)acetic acid
CID 117357480
1-(5-chloro-2-fluoro-4-methoxyphenyl)propan-2-amine;hydrochloride
CID 170894016
1-(2,5-difluoro-4-methoxyphenyl)butan-2-amine
CID 170890367
1-fluoro-2-(3-fluoroprop-2-enyl)-4,5-dimethoxybenzene
CID 123625803
1-(5-ethyl-4-fluoro-2-methoxyphenyl)propan-2-ol
CID 117303123
2-[4-(bromomethyl)-2-fluoro-5-methoxyphenyl]acetonitrile
CID 130132944

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene?
The IUPAC name of 1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene (CID 83922757) is 1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene.
What is the SMILES notation for 1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene?
The canonical SMILES for 1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene is CC#CC(C)Cc1cc(OC)c(OC)cc1F.
What is the InChIKey of 1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene?
The InChIKey is APDXEFQTCLLIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2/c1-5-6-10(2)7-11-8-13(16-3)14(17-4)9-12(11)15/h8-10H,7H2,1-4H3.
What are the key properties of 1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene?
1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene has a molecular weight of 236.29 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4,5-dimethoxy-2-(2-methylpent-3-ynyl)benzene is sourced from PubChem (CID 83922757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).