N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine

C15H15BrF3NS — CID 64855339

IUPACN-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccc(Br)c(C(F)(F)F)c2)s1
InChIInChI=1S/C15H15BrF3NS/c1-2-7-20-9-11-4-6-14(21-11)10-3-5-13(16)12(8-10)15(17,18)19/h3-6,8,20H,2,7,9H2,1H3
InChIKeyAVWFNAKTQXYTHP-UHFFFAOYSA-N
MW378.26 g/mol
LogP5.70
Rot. Bonds5

About N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine

N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine (PubChem CID 64855339) has the molecular formula C15H15BrF3NS and a molecular weight of 378.26 g/mol. Its IUPAC name is N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine
PubChem CID64855339
Molecular FormulaC15H15BrF3NS
Molecular Weight378.26 g/mol
Exact Mass377.01
IUPAC NameN-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccc(Br)c(C(F)(F)F)c2)s1
InChIInChI=1S/C15H15BrF3NS/c1-2-7-20-9-11-4-6-14(21-11)10-3-5-13(16)12(8-10)15(17,18)19/h3-6,8,20H,2,7,9H2,1H3
InChIKeyAVWFNAKTQXYTHP-UHFFFAOYSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.26
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine (CID 64855339) is N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine is CCCNCc1ccc(-c2ccc(Br)c(C(F)(F)F)c2)s1.
What is the InChIKey of N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is AVWFNAKTQXYTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3NS/c1-2-7-20-9-11-4-6-14(21-11)10-3-5-13(16)12(8-10)15(17,18)19/h3-6,8,20H,2,7,9H2,1H3.
What are the key properties of N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine?
N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 378.26 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-bromo-3-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 64855339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).