1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

C14H9BrF4N4OS — CID 71138995

IUPAC1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)s1
InChIInChI=1S/C14H9BrF4N4OS/c15-12-4-3-11(25-12)14(18,19)13(24,6-23-7-20-21-22-23)9-2-1-8(16)5-10(9)17/h1-5,7,24H,6H2
InChIKeyPQZSGYYELIGLCJ-UHFFFAOYSA-N
MW437.22 g/mol
LogP3.46
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol

1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71138995) has the molecular formula C14H9BrF4N4OS and a molecular weight of 437.22 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71138995
Molecular FormulaC14H9BrF4N4OS
Molecular Weight437.22 g/mol
Exact Mass435.96
IUPAC Name1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)s1
InChIInChI=1S/C14H9BrF4N4OS/c15-12-4-3-11(25-12)14(18,19)13(24,6-23-7-20-21-22-23)9-2-1-8(16)5-10(9)17/h1-5,7,24H,6H2
InChIKeyPQZSGYYELIGLCJ-UHFFFAOYSA-N
XLogP3.46
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.22
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71138995) is 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is PQZSGYYELIGLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF4N4OS/c15-12-4-3-11(25-12)14(18,19)13(24,6-23-7-20-21-22-23)9-2-1-8(16)5-10(9)17/h1-5,7,24H,6H2.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 437.22 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71138995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).