1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine

C9H11BrF3NS — CID 79952585

IUPAC1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)c1cscc1Br
InChIInChI=1S/C9H11BrF3NS/c1-14-8(2-3-9(11,12)13)6-4-15-5-7(6)10/h4-5,8,14H,2-3H2,1H3
InChIKeySBODPPCLJQIBTP-UHFFFAOYSA-N
MW302.16 g/mol
LogP4.11
Rot. Bonds4

About 1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine

1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine (PubChem CID 79952585) has the molecular formula C9H11BrF3NS and a molecular weight of 302.16 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
PubChem CID79952585
Molecular FormulaC9H11BrF3NS
Molecular Weight302.16 g/mol
Exact Mass300.97
IUPAC Name1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine
SMILESCNC(CCC(F)(F)F)c1cscc1Br
InChIInChI=1S/C9H11BrF3NS/c1-14-8(2-3-9(11,12)13)6-4-15-5-7(6)10/h4-5,8,14H,2-3H2,1H3
InChIKeySBODPPCLJQIBTP-UHFFFAOYSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The IUPAC name of 1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine (CID 79952585) is 1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine is CNC(CCC(F)(F)F)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
The InChIKey is SBODPPCLJQIBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3NS/c1-14-8(2-3-9(11,12)13)6-4-15-5-7(6)10/h4-5,8,14H,2-3H2,1H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine?
1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine has a molecular weight of 302.16 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-4,4,4-trifluoro-N-methylbutan-1-amine is sourced from PubChem (CID 79952585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).