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

C15H13BrF4N4OS — CID 162567641

IUPAC1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(3-methyl-2H-tetrazol-4-yl)propan-2-ol
SMILESCN1NN=CN1CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)s1
InChIInChI=1S/C15H13BrF4N4OS/c1-23-22-21-8-24(23)7-14(25,10-3-2-9(17)6-11(10)18)15(19,20)12-4-5-13(16)26-12/h2-6,8,22,25H,7H2,1H3
InChIKeyRBBDATONPROMKZ-UHFFFAOYSA-N
MW453.26 g/mol
LogP3.38
Rot. Bonds5

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

1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(3-methyl-2H-tetrazol-4-yl)propan-2-ol (PubChem CID 162567641) has the molecular formula C15H13BrF4N4OS and a molecular weight of 453.26 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(3-methyl-2H-tetrazol-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(3-methyl-2H-tetrazol-4-yl)propan-2-ol
PubChem CID162567641
Molecular FormulaC15H13BrF4N4OS
Molecular Weight453.26 g/mol
Exact Mass451.99
IUPAC Name1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(3-methyl-2H-tetrazol-4-yl)propan-2-ol
SMILESCN1NN=CN1CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)s1
InChIInChI=1S/C15H13BrF4N4OS/c1-23-22-21-8-24(23)7-14(25,10-3-2-9(17)6-11(10)18)15(19,20)12-4-5-13(16)26-12/h2-6,8,22,25H,7H2,1H3
InChIKeyRBBDATONPROMKZ-UHFFFAOYSA-N
XLogP3.38
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.26
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71138995
(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoropropan-2-ol
CID 126716684
(2R)-3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol;(2R)-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-4-yl)propan-2-ol;methane;hydrofluoride
CID 158635211
(2R)-3-amino-1-(5-bromo-3-methyl-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol
CID 163718588
2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155
(2R)-3-amino-1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoropropan-2-ol
CID 118395266
1-tert-butylsulfanyl-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10594877
2-(2,4-difluorophenyl)-3-(2,3-dihydrotetrazol-1-yl)-1,1-difluoro-1-[5-[2-[5-(2,2,2-trifluoro-1-hydroxyethyl)thiophen-2-yl]ethynyl]-2-pyridinyl]propan-2-ol
CID 162570377
2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[(Z)-3-methoxyprop-1-enyl]-2-pyridinyl]-3-(3-methyl-2H-tetrazol-1-yl)propan-2-ol
CID 137428764
(2R)-1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 10573484
1-(1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71138998
1-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
CID 71139096

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(3-methyl-2H-tetrazol-4-yl)propan-2-ol?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(3-methyl-2H-tetrazol-4-yl)propan-2-ol (CID 162567641) is 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(3-methyl-2H-tetrazol-4-yl)propan-2-ol.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(3-methyl-2H-tetrazol-4-yl)propan-2-ol?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(3-methyl-2H-tetrazol-4-yl)propan-2-ol is CN1NN=CN1CC(O)(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-(3-methyl-2H-tetrazol-4-yl)propan-2-ol?
The InChIKey is RBBDATONPROMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF4N4OS/c1-23-22-21-8-24(23)7-14(25,10-3-2-9(17)6-11(10)18)15(19,20)12-4-5-13(16)26-12/h2-6,8,22,25H,7H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(3-methyl-2H-tetrazol-4-yl)propan-2-ol?
1-(5-bromothiophen-2-yl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(3-methyl-2H-tetrazol-4-yl)propan-2-ol has a molecular weight of 453.26 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 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-(3-methyl-2H-tetrazol-4-yl)propan-2-ol is sourced from PubChem (CID 162567641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).