4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol

C17H17FO2 — CID 81113064

IUPAC4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc2cc(OCCCF)ccc2c1
InChIInChI=1S/C17H17FO2/c18-9-3-11-20-17-8-7-15-12-14(4-1-2-10-19)5-6-16(15)13-17/h5-8,12-13,19H,2-3,9-11H2
InChIKeyXAHGJMNOSSMQAU-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.31
Rot. Bonds5

About 4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol

4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol (PubChem CID 81113064) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is 4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol
PubChem CID81113064
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc2cc(OCCCF)ccc2c1
InChIInChI=1S/C17H17FO2/c18-9-3-11-20-17-8-7-15-12-14(4-1-2-10-19)5-6-16(15)13-17/h5-8,12-13,19H,2-3,9-11H2
InChIKeyXAHGJMNOSSMQAU-UHFFFAOYSA-N
XLogP3.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-fluoropropoxy)phenyl]but-3-yn-1-ol
CID 81114378
4-(6-methoxynaphthalen-2-yl)but-3-yn-1-ol
CID 54995677
4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 80694952
1-(3-chloroprop-1-ynyl)-4-(3-fluoropropoxy)benzene
CID 81113533
4-(3-heptoxyphenyl)but-3-yn-1-ol
CID 54923421
4-(3-hexoxyphenyl)but-3-yn-1-ol
CID 54923468
4-[4-(2-ethoxyethoxy)phenyl]but-3-yn-1-ol
CID 60801474
2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene
CID 63419004
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
CID 60800438
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
1-(3-chloroprop-1-ynyl)-3-(3-fluoropropoxy)benzene
CID 81113534

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol?
The IUPAC name of 4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol (CID 81113064) is 4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol is OCCC#Cc1ccc2cc(OCCCF)ccc2c1.
What is the InChIKey of 4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol?
The InChIKey is XAHGJMNOSSMQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2/c18-9-3-11-20-17-8-7-15-12-14(4-1-2-10-19)5-6-16(15)13-17/h5-8,12-13,19H,2-3,9-11H2.
What are the key properties of 4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol?
4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol has a molecular weight of 272.32 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluoropropoxy)naphthalen-2-yl]but-3-yn-1-ol is sourced from PubChem (CID 81113064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).