4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol

C15H17FO3 — CID 106930254

IUPAC4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(OCOCC2CC2)cc1F
InChIInChI=1S/C15H17FO3/c16-15-9-14(19-11-18-10-12-4-5-12)7-6-13(15)3-1-2-8-17/h6-7,9,12,17H,2,4-5,8,10-11H2
InChIKeyPWIBSSMNSNSCNS-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.32
Rot. Bonds6

About 4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol

4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol (PubChem CID 106930254) has the molecular formula C15H17FO3 and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol
PubChem CID106930254
Molecular FormulaC15H17FO3
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccc(OCOCC2CC2)cc1F
InChIInChI=1S/C15H17FO3/c16-15-9-14(19-11-18-10-12-4-5-12)7-6-13(15)3-1-2-8-17/h6-7,9,12,17H,2,4-5,8,10-11H2
InChIKeyPWIBSSMNSNSCNS-UHFFFAOYSA-N
XLogP2.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol (CID 106930254) is 4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol is OCCC#Cc1ccc(OCOCC2CC2)cc1F.
What is the InChIKey of 4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol?
The InChIKey is PWIBSSMNSNSCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO3/c16-15-9-14(19-11-18-10-12-4-5-12)7-6-13(15)3-1-2-8-17/h6-7,9,12,17H,2,4-5,8,10-11H2.
What are the key properties of 4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol?
4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol has a molecular weight of 264.30 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopropylmethoxymethoxy)-2-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 106930254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).