3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol

C9H11BrF3NOS — CID 63900409

IUPAC3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(Cc1cc(Br)cs1)CC(O)C(F)(F)F
InChIInChI=1S/C9H11BrF3NOS/c1-14(4-8(15)9(11,12)13)3-7-2-6(10)5-16-7/h2,5,8,15H,3-4H2,1H3
InChIKeyKTFBTLQBBYTUOZ-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.87
Rot. Bonds4

About 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol

3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol (PubChem CID 63900409) has the molecular formula C9H11BrF3NOS and a molecular weight of 318.16 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol
PubChem CID63900409
Molecular FormulaC9H11BrF3NOS
Molecular Weight318.16 g/mol
Exact Mass316.97
IUPAC Name3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol
SMILESCN(Cc1cc(Br)cs1)CC(O)C(F)(F)F
InChIInChI=1S/C9H11BrF3NOS/c1-14(4-8(15)9(11,12)13)3-7-2-6(10)5-16-7/h2,5,8,15H,3-4H2,1H3
InChIKeyKTFBTLQBBYTUOZ-UHFFFAOYSA-N
XLogP2.87
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol (CID 63900409) is 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol is CN(Cc1cc(Br)cs1)CC(O)C(F)(F)F.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KTFBTLQBBYTUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3NOS/c1-14(4-8(15)9(11,12)13)3-7-2-6(10)5-16-7/h2,5,8,15H,3-4H2,1H3.
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol?
3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 318.16 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 63900409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).