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

C9H12BrF2NOS — CID 106172892

IUPAC3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropan-1-ol
SMILESCc1sc(CNCC(F)(F)CO)cc1Br
InChIInChI=1S/C9H12BrF2NOS/c1-6-8(10)2-7(15-6)3-13-4-9(11,12)5-14/h2,13-14H,3-5H2,1H3
InChIKeyBUOGZRNYGCAXAD-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.54
Rot. Bonds5

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

3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropan-1-ol (PubChem CID 106172892) has the molecular formula C9H12BrF2NOS and a molecular weight of 300.17 g/mol. Its IUPAC name is 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropan-1-ol
PubChem CID106172892
Molecular FormulaC9H12BrF2NOS
Molecular Weight300.17 g/mol
Exact Mass298.98
IUPAC Name3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropan-1-ol
SMILESCc1sc(CNCC(F)(F)CO)cc1Br
InChIInChI=1S/C9H12BrF2NOS/c1-6-8(10)2-7(15-6)3-13-4-9(11,12)5-14/h2,13-14H,3-5H2,1H3
InChIKeyBUOGZRNYGCAXAD-UHFFFAOYSA-N
XLogP2.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.54
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-methylthiophen-2-yl)methylamino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropan-1-ol (CID 106172892) is 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropan-1-ol is Cc1sc(CNCC(F)(F)CO)cc1Br.
What is the InChIKey of 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropan-1-ol?
The InChIKey is BUOGZRNYGCAXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF2NOS/c1-6-8(10)2-7(15-6)3-13-4-9(11,12)5-14/h2,13-14H,3-5H2,1H3.
What are the key properties of 3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropan-1-ol?
3-[(4-bromo-5-methylthiophen-2-yl)methylamino]-2,2-difluoropropan-1-ol has a molecular weight of 300.17 g/mol, XLogP of 2.54, 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-methylthiophen-2-yl)methylamino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 106172892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).