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

C8H8BrClF3NOS — CID 103527070

IUPAC3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNCc1cc(Br)c(Cl)s1)C(F)(F)F
InChIInChI=1S/C8H8BrClF3NOS/c9-5-1-4(16-7(5)10)2-14-3-6(15)8(11,12)13/h1,6,14-15H,2-3H2
InChIKeyQJQFNNPVIMCMCM-UHFFFAOYSA-N
MW338.58 g/mol
LogP3.18
Rot. Bonds4

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

3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 103527070) has the molecular formula C8H8BrClF3NOS and a molecular weight of 338.58 g/mol. Its IUPAC name is 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID103527070
Molecular FormulaC8H8BrClF3NOS
Molecular Weight338.58 g/mol
Exact Mass336.92
IUPAC Name3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNCc1cc(Br)c(Cl)s1)C(F)(F)F
InChIInChI=1S/C8H8BrClF3NOS/c9-5-1-4(16-7(5)10)2-14-3-6(15)8(11,12)13/h1,6,14-15H,2-3H2
InChIKeyQJQFNNPVIMCMCM-UHFFFAOYSA-N
XLogP3.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 53.18
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]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol (CID 103527070) is 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol is OC(CNCc1cc(Br)c(Cl)s1)C(F)(F)F.
What is the InChIKey of 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is QJQFNNPVIMCMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClF3NOS/c9-5-1-4(16-7(5)10)2-14-3-6(15)8(11,12)13/h1,6,14-15H,2-3H2.
What are the key properties of 3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol?
3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 338.58 g/mol, XLogP of 3.18, 4 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]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 103527070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).