1-(4-bromothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine

C13H20BrF2NOS — CID 103149952

IUPAC1-(4-bromothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine
SMILESCCCNC(CCOCC(F)F)Cc1cc(Br)cs1
InChIInChI=1S/C13H20BrF2NOS/c1-2-4-17-11(3-5-18-8-13(15)16)7-12-6-10(14)9-19-12/h6,9,11,13,17H,2-5,7-8H2,1H3
InChIKeyLTLQMNUYQSATPQ-UHFFFAOYSA-N
MW356.28 g/mol
LogP4.09
Rot. Bonds10

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

1-(4-bromothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine (PubChem CID 103149952) has the molecular formula C13H20BrF2NOS and a molecular weight of 356.28 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine
PubChem CID103149952
Molecular FormulaC13H20BrF2NOS
Molecular Weight356.28 g/mol
Exact Mass355.04
IUPAC Name1-(4-bromothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine
SMILESCCCNC(CCOCC(F)F)Cc1cc(Br)cs1
InChIInChI=1S/C13H20BrF2NOS/c1-2-4-17-11(3-5-18-8-13(15)16)7-12-6-10(14)9-19-12/h6,9,11,13,17H,2-5,7-8H2,1H3
InChIKeyLTLQMNUYQSATPQ-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromothiophen-2-yl)-N-propylbutan-2-amine
CID 62601735
4-(4-bromothiophen-2-yl)-1-N,1-N-diethyl-3-N-propylbutane-1,3-diamine
CID 79093811
1-(2-bromophenyl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine
CID 103149935
1-(4-bromothiophen-2-yl)-N-ethyl-3-propoxypropan-2-amine
CID 62604703
1-(4-bromothiophen-2-yl)-3-(2,6-difluorophenyl)-N-propylpropan-2-amine
CID 115847659
1-(4-bromothiophen-2-yl)-3-(4-chlorophenyl)-N-propylpropan-2-amine
CID 63412914
4-(2,2-difluoroethoxy)-1-(2-methoxyphenyl)-N-propylbutan-2-amine
CID 103150052
4-(2,2-difluoroethoxy)-N-propyl-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 103149944
1-(2,2-difluoroethoxy)-6-methoxy-N-propylhexan-3-amine
CID 103149832
1-(5-bromo-4-methylthiophen-2-yl)-3-(2,2-difluoroethoxy)-N-propylpropan-1-amine
CID 103207729
1-(2,2-difluoroethoxy)-N-propylhept-5-yn-3-amine
CID 103149853
1-(5-bromothiophen-2-yl)-4-methoxy-N-propylbutan-2-amine
CID 62604643

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine (CID 103149952) is 1-(4-bromothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine is CCCNC(CCOCC(F)F)Cc1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine?
The InChIKey is LTLQMNUYQSATPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrF2NOS/c1-2-4-17-11(3-5-18-8-13(15)16)7-12-6-10(14)9-19-12/h6,9,11,13,17H,2-5,7-8H2,1H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine?
1-(4-bromothiophen-2-yl)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine has a molecular weight of 356.28 g/mol, XLogP of 4.09, 10 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)-4-(2,2-difluoroethoxy)-N-propylbutan-2-amine is sourced from PubChem (CID 103149952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).