1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine

C10H14BrF2NOS — CID 82004527

IUPAC1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine
SMILESCCC(N)C(OCC(F)F)c1cc(Br)cs1
InChIInChI=1S/C10H14BrF2NOS/c1-2-7(14)10(15-4-9(12)13)8-3-6(11)5-16-8/h3,5,7,9-10H,2,4,14H2,1H3
InChIKeyMRKJIHISFTWAJY-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.57
Rot. Bonds6

About 1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine

1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine (PubChem CID 82004527) has the molecular formula C10H14BrF2NOS and a molecular weight of 314.20 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine
PubChem CID82004527
Molecular FormulaC10H14BrF2NOS
Molecular Weight314.20 g/mol
Exact Mass312.99
IUPAC Name1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine
SMILESCCC(N)C(OCC(F)F)c1cc(Br)cs1
InChIInChI=1S/C10H14BrF2NOS/c1-2-7(14)10(15-4-9(12)13)8-3-6(11)5-16-8/h3,5,7,9-10H,2,4,14H2,1H3
InChIKeyMRKJIHISFTWAJY-UHFFFAOYSA-N
XLogP3.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine (CID 82004527) is 1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine is CCC(N)C(OCC(F)F)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine?
The InChIKey is MRKJIHISFTWAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF2NOS/c1-2-7(14)10(15-4-9(12)13)8-3-6(11)5-16-8/h3,5,7,9-10H,2,4,14H2,1H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine?
1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine has a molecular weight of 314.20 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-1-(2,2-difluoroethoxy)butan-2-amine is sourced from PubChem (CID 82004527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).