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

C15H17ClFNS — CID 114487528

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NCc1cccc(Cl)c1F)c1cccs1
InChIInChI=1S/C15H17ClFNS/c1-2-5-13(14-8-4-9-19-14)18-10-11-6-3-7-12(16)15(11)17/h3-4,6-9,13,18H,2,5,10H2,1H3
InChIKeyQBTUZCPTGOXLIF-UHFFFAOYSA-N
MW297.83 g/mol
LogP5.17
Rot. Bonds6

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

N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine (PubChem CID 114487528) has the molecular formula C15H17ClFNS and a molecular weight of 297.83 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
PubChem CID114487528
Molecular FormulaC15H17ClFNS
Molecular Weight297.83 g/mol
Exact Mass297.08
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
SMILESCCCC(NCc1cccc(Cl)c1F)c1cccs1
InChIInChI=1S/C15H17ClFNS/c1-2-5-13(14-8-4-9-19-14)18-10-11-6-3-7-12(16)15(11)17/h3-4,6-9,13,18H,2,5,10H2,1H3
InChIKeyQBTUZCPTGOXLIF-UHFFFAOYSA-N
XLogP5.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.83
LogP ≤ 55.17
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
N-[(2-chloro-6-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 104815944
3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzamide
CID 102664298
3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile
CID 102664299
N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 54962828
N-[(2-fluoro-4-methoxyphenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 102876330
N-(2-fluoroethyl)-1-thiophen-2-ylbutan-1-amine
CID 80695322
N-[(2-chloro-5-fluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 102609818
N-[(4-bromo-3-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 81436822
N-[2-(2-chlorophenyl)-1-thiophen-2-ylethyl]propan-1-amine
CID 43495939
1-thiophen-2-yl-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
CID 63454808
1-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-4-methylpentan-3-amine
CID 106353786

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine (CID 114487528) is N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine is CCCC(NCc1cccc(Cl)c1F)c1cccs1.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine?
The InChIKey is QBTUZCPTGOXLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNS/c1-2-5-13(14-8-4-9-19-14)18-10-11-6-3-7-12(16)15(11)17/h3-4,6-9,13,18H,2,5,10H2,1H3.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine?
N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine has a molecular weight of 297.83 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-1-thiophen-2-ylbutan-1-amine is sourced from PubChem (CID 114487528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).