1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C9H11BrF3NOS — CID 103147979

IUPAC1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESNC(CCOCC(F)(F)F)c1sccc1Br
InChIInChI=1S/C9H11BrF3NOS/c10-6-2-4-16-8(6)7(14)1-3-15-5-9(11,12)13/h2,4,7H,1,3,5,14H2
InChIKeyLTPPWRVBPACKRZ-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.48
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 103147979) has the molecular formula C9H11BrF3NOS and a molecular weight of 318.16 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID103147979
Molecular FormulaC9H11BrF3NOS
Molecular Weight318.16 g/mol
Exact Mass316.97
IUPAC Name1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESNC(CCOCC(F)(F)F)c1sccc1Br
InChIInChI=1S/C9H11BrF3NOS/c10-6-2-4-16-8(6)7(14)1-3-15-5-9(11,12)13/h2,4,7H,1,3,5,14H2
InChIKeyLTPPWRVBPACKRZ-UHFFFAOYSA-N
XLogP3.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.48
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

N-ethyl-1-thiophen-2-yl-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 55095675
1-(3-bromothiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63828889
1-(3-Bromothiophen-2-yl)-3,3,3-trifluoropropan-1-amine
CID 79016073
1-(3-Bromothiophen-2-yl)-4,4,4-trifluorobutan-1-amine
CID 80474719
N-[(3-bromothiophen-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 80479445
1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82711907
1-(3-bromothiophen-2-yl)-N-[2-(2,2-difluoroethoxy)ethyl]ethanamine
CID 103082638
1-(5-Methylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147966
1-(3-Methylthiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103147967
1-(3-Bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148021
1-(5-Methylthiophen-3-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148095
1-(4-Bromothiophen-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148106

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 103147979) is 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is NC(CCOCC(F)(F)F)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is LTPPWRVBPACKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3NOS/c10-6-2-4-16-8(6)7(14)1-3-15-5-9(11,12)13/h2,4,7H,1,3,5,14H2.
What are the key properties of 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 318.16 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 103147979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).