3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol

C8H9BrClF2NOS — CID 103527455

IUPAC3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol
SMILESOC(CNCc1cc(Br)c(Cl)s1)C(F)F
InChIInChI=1S/C8H9BrClF2NOS/c9-5-1-4(15-7(5)10)2-13-3-6(14)8(11)12/h1,6,8,13-14H,2-3H2
InChIKeyQAKIDYRDFLIHMQ-UHFFFAOYSA-N
MW320.59 g/mol
LogP2.88
Rot. Bonds5

About 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol

3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol (PubChem CID 103527455) has the molecular formula C8H9BrClF2NOS and a molecular weight of 320.59 g/mol. Its IUPAC name is 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol
PubChem CID103527455
Molecular FormulaC8H9BrClF2NOS
Molecular Weight320.59 g/mol
Exact Mass318.92
IUPAC Name3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol
SMILESOC(CNCc1cc(Br)c(Cl)s1)C(F)F
InChIInChI=1S/C8H9BrClF2NOS/c9-5-1-4(15-7(5)10)2-13-3-6(14)8(11)12/h1,6,8,13-14H,2-3H2
InChIKeyQAKIDYRDFLIHMQ-UHFFFAOYSA-N
XLogP2.88
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.59
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol (CID 103527455) is 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol is OC(CNCc1cc(Br)c(Cl)s1)C(F)F.
What is the InChIKey of 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol?
The InChIKey is QAKIDYRDFLIHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClF2NOS/c9-5-1-4(15-7(5)10)2-13-3-6(14)8(11)12/h1,6,8,13-14H,2-3H2.
What are the key properties of 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol?
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol has a molecular weight of 320.59 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 103527455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).