3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde

C20H25FO2S — CID 11824248

IUPAC3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde
SMILESCC(C)c1cc(-c2ccsc2C=O)c(OCCCF)c(C(C)C)c1
InChIInChI=1S/C20H25FO2S/c1-13(2)15-10-17(14(3)4)20(23-8-5-7-21)18(11-15)16-6-9-24-19(16)12-22/h6,9-14H,5,7-8H2,1-4H3
InChIKeyZTBKCSVVWOFNGD-UHFFFAOYSA-N
MW348.48 g/mol
LogP6.21
Rot. Bonds8

About 3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde

3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde (PubChem CID 11824248) has the molecular formula C20H25FO2S and a molecular weight of 348.48 g/mol. Its IUPAC name is 3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde
PubChem CID11824248
Molecular FormulaC20H25FO2S
Molecular Weight348.48 g/mol
Exact Mass348.16
IUPAC Name3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde
SMILESCC(C)c1cc(-c2ccsc2C=O)c(OCCCF)c(C(C)C)c1
InChIInChI=1S/C20H25FO2S/c1-13(2)15-10-17(14(3)4)20(23-8-5-7-21)18(11-15)16-6-9-24-19(16)12-22/h6,9-14H,5,7-8H2,1-4H3
InChIKeyZTBKCSVVWOFNGD-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]cyclopentene-1-carbaldehyde
CID 10980503
(E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
CID 10225147
3-(2-formylthiophen-3-yl)thiophene-2-carbaldehyde
CID 818840
(E)-3-[3-[2-butoxy-3,5-di(propan-2-yl)phenyl]-1H-indol-5-yl]but-2-enoic acid
CID 10274512
3-[4-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzothiophen-2-yl]prop-2-enoic acid
CID 66896797
(E)-3-[2-butoxy-3,5-di(propan-2-yl)phenyl]but-2-enal
CID 177470115
ethyl (E)-3-[7-[3,5-di(propan-2-yl)-2-propoxyphenyl]-1-benzofuran-2-yl]but-2-enoate
CID 59682076
5-[2-[3,5-di(propan-2-yl)-2-propoxyphenyl]phenyl]-3-methylpenta-2,4-dienoic acid
CID 85040938
2-hexoxy-3,5-di(propan-2-yl)benzoic acid
CID 59083270
(Z)-3-[4-[2-ethoxy-3,5-di(propan-2-yl)phenyl]-1-benzothiophen-2-yl]but-2-enoic acid
CID 66896560
3-(2-hydroxyphenyl)thiophene-2-carbaldehyde
CID 121218693
1,3,5-tri(propan-2-yl)-2-[2-(1-propan-2-yloxyethoxy)ethoxy]benzene
CID 59782939

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde?
The IUPAC name of 3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde (CID 11824248) is 3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde?
The canonical SMILES for 3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde is CC(C)c1cc(-c2ccsc2C=O)c(OCCCF)c(C(C)C)c1.
What is the InChIKey of 3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde?
The InChIKey is ZTBKCSVVWOFNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FO2S/c1-13(2)15-10-17(14(3)4)20(23-8-5-7-21)18(11-15)16-6-9-24-19(16)12-22/h6,9-14H,5,7-8H2,1-4H3.
What are the key properties of 3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde?
3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde has a molecular weight of 348.48 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 11824248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).