N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine

C15H17BrFNS — CID 81436822

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NCc1ccc(Br)c(F)c1)c1cccs1
InChIInChI=1S/C15H17BrFNS/c1-2-4-14(15-5-3-8-19-15)18-10-11-6-7-12(16)13(17)9-11/h3,5-9,14,18H,2,4,10H2,1H3
InChIKeyYXGXBMQOEOBVOX-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.28
Rot. Bonds6

About N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine

N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine (PubChem CID 81436822) has the molecular formula C15H17BrFNS and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
PubChem CID81436822
Molecular FormulaC15H17BrFNS
Molecular Weight342.28 g/mol
Exact Mass341.02
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NCc1ccc(Br)c(F)c1)c1cccs1
InChIInChI=1S/C15H17BrFNS/c1-2-4-14(15-5-3-8-19-15)18-10-11-6-7-12(16)13(17)9-11/h3,5-9,14,18H,2,4,10H2,1H3
InChIKeyYXGXBMQOEOBVOX-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.28
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-thiophen-2-yl-N-[(2,4,5-trifluorophenyl)methyl]butan-1-amine
CID 103792753
1-thiophen-2-yl-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
CID 63454808
2,6-difluoro-4-[(1-thiophen-2-ylpropylamino)methyl]phenol
CID 79831318
N-[(5-methyl-3-pyridinyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 102794806
N-[(2-fluoro-4-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 102876330
methyl 3-[(3-bromo-4-fluorophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725007
N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine
CID 43222005
N-[(4-fluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 43201345
N-(2-fluoroethyl)-1-thiophen-2-ylbutan-1-amine
CID 80695322
N-[(3-bromo-5-fluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 79710933
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 106263333
N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 114487528

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine (CID 81436822) is N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine is CCCC(NCc1ccc(Br)c(F)c1)c1cccs1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine?
The InChIKey is YXGXBMQOEOBVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNS/c1-2-4-14(15-5-3-8-19-15)18-10-11-6-7-12(16)13(17)9-11/h3,5-9,14,18H,2,4,10H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine?
N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine is sourced from PubChem (CID 81436822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).