N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine

C15H17ClFNS — CID 60696935

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
SMILESCC(C)C(NCc1ccc(F)cc1Cl)c1cccs1
InChIInChI=1S/C15H17ClFNS/c1-10(2)15(14-4-3-7-19-14)18-9-11-5-6-12(17)8-13(11)16/h3-8,10,15,18H,9H2,1-2H3
InChIKeySQOBGINTSNQDCS-UHFFFAOYSA-N
MW297.83 g/mol
LogP5.03
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine

N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine (PubChem CID 60696935) has the molecular formula C15H17ClFNS and a molecular weight of 297.83 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
PubChem CID60696935
Molecular FormulaC15H17ClFNS
Molecular Weight297.83 g/mol
Exact Mass297.08
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
SMILESCC(C)C(NCc1ccc(F)cc1Cl)c1cccs1
InChIInChI=1S/C15H17ClFNS/c1-10(2)15(14-4-3-7-19-14)18-9-11-5-6-12(17)8-13(11)16/h3-8,10,15,18H,9H2,1-2H3
InChIKeySQOBGINTSNQDCS-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.83
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-chloro-4-methylphenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 106862511
N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 115761561
N-[(2-chloro-3-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 112550327
2-chloro-6-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]phenol
CID 112553966
N-[(5-bromo-2-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 43225947
N-[(2-chloro-5-fluorophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 102609818
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81377900
N-[(4-bromo-2-chlorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 115651396
N-[(4-chlorothiophen-2-yl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 79419287
(1R)-N-[(5-fluoro-2-methylphenyl)methyl]-1-thiophen-2-ylethanamine
CID 105371284
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 43225866
N-[2-(3-fluorophenyl)ethyl]-2-methyl-1-thiophen-2-ylpropan-1-amine
CID 43777650

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine (CID 60696935) is N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine is CC(C)C(NCc1ccc(F)cc1Cl)c1cccs1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine?
The InChIKey is SQOBGINTSNQDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNS/c1-10(2)15(14-4-3-7-19-14)18-9-11-5-6-12(17)8-13(11)16/h3-8,10,15,18H,9H2,1-2H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine?
N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine has a molecular weight of 297.83 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 60696935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).