2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene

C21H16F3IOS — CID 172603684

IUPAC2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene
SMILESFc1cc(-c2ccc(I)s2)ccc1-c1ccc(OCC2CCC2)c(F)c1F
InChIInChI=1S/C21H16F3IOS/c22-16-10-13(18-8-9-19(25)27-18)4-5-14(16)15-6-7-17(21(24)20(15)23)26-11-12-2-1-3-12/h4-10,12H,1-3,11H2
InChIKeyDIZTXSOGRUDDCC-UHFFFAOYSA-N
MW500.32 g/mol
LogP7.28
Rot. Bonds5

About 2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene

2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene (PubChem CID 172603684) has the molecular formula C21H16F3IOS and a molecular weight of 500.32 g/mol. Its IUPAC name is 2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene.

Molecular Properties

Compound Name2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene
PubChem CID172603684
Molecular FormulaC21H16F3IOS
Molecular Weight500.32 g/mol
Exact Mass499.99
IUPAC Name2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene
SMILESFc1cc(-c2ccc(I)s2)ccc1-c1ccc(OCC2CCC2)c(F)c1F
InChIInChI=1S/C21H16F3IOS/c22-16-10-13(18-8-9-19(25)27-18)4-5-14(16)15-6-7-17(21(24)20(15)23)26-11-12-2-1-3-12/h4-10,12H,1-3,11H2
InChIKeyDIZTXSOGRUDDCC-UHFFFAOYSA-N
XLogP7.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.32
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(cyclopentylmethoxy)-2,3-difluorophenyl]-5-iodo-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 171813019
2-[4-[4-(cyclopropylmethoxy)-2,3-difluorophenyl]phenyl]-5-methylthiophene
CID 174244261
1-(cyclobutylmethoxy)-4-cyclopropyloxy-2,3-difluorobenzene
CID 153282322
2-(cyclopentylmethoxy)-1,7,8-trifluorobiphenylene
CID 134473145
2-[4-[4-(cyclopent-3-en-1-ylmethoxy)-2,3-difluorophenyl]phenyl]-5-methylthiophene
CID 174244267
2-[4-[4-(cyclopenten-1-ylmethoxy)-2,3-difluorophenyl]-2,3-difluorophenyl]-5-iodothiophene
CID 172603682
4-[[4-(4-ethoxy-2-fluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexane-1-carbaldehyde
CID 130282022
1-[4-[[4-(4-ethenylphenyl)cyclohexyl]methoxy]-3-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 154607142
4-chloro-1-(cyclobutylmethoxy)-2-fluorobenzene
CID 130161233
3-(cyclohexylmethoxy)-1,2,8-trifluoro-7-[(4-propylcyclohexyl)methoxy]biphenylene
CID 134473076
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-4-ethoxy-2,3-difluorobenzene
CID 59874068
2-(cyclopentylmethoxy)-7-ethoxy-1,8-difluorophenanthrene
CID 177267198

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene?
The IUPAC name of 2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene (CID 172603684) is 2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene.
What is the SMILES notation for 2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene?
The canonical SMILES for 2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene is Fc1cc(-c2ccc(I)s2)ccc1-c1ccc(OCC2CCC2)c(F)c1F.
What is the InChIKey of 2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene?
The InChIKey is DIZTXSOGRUDDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3IOS/c22-16-10-13(18-8-9-19(25)27-18)4-5-14(16)15-6-7-17(21(24)20(15)23)26-11-12-2-1-3-12/h4-10,12H,1-3,11H2.
What are the key properties of 2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene?
2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene has a molecular weight of 500.32 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(cyclobutylmethoxy)-2,3-difluorophenyl]-3-fluorophenyl]-5-iodothiophene is sourced from PubChem (CID 172603684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).