N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine

C15H16Cl2FNS — CID 102764118

IUPACN-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Cl)s1)c1cccc(F)c1Cl
InChIInChI=1S/C15H16Cl2FNS/c1-3-7-19-14(12-8-9(2)15(17)20-12)10-5-4-6-11(18)13(10)16/h4-6,8,14,19H,3,7H2,1-2H3
InChIKeyNRFBYOBYANGMKO-UHFFFAOYSA-N
MW332.27 g/mol
LogP5.59
Rot. Bonds5

About N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine

N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 102764118) has the molecular formula C15H16Cl2FNS and a molecular weight of 332.27 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
PubChem CID102764118
Molecular FormulaC15H16Cl2FNS
Molecular Weight332.27 g/mol
Exact Mass331.04
IUPAC NameN-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Cl)s1)c1cccc(F)c1Cl
InChIInChI=1S/C15H16Cl2FNS/c1-3-7-19-14(12-8-9(2)15(17)20-12)10-5-4-6-11(18)13(10)16/h4-6,8,14,19H,3,7H2,1-2H3
InChIKeyNRFBYOBYANGMKO-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.27
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 102764221
N-[(5-chloro-4-methylthiophen-2-yl)-(2-fluoro-6-methoxyphenyl)methyl]propan-1-amine
CID 102764094
N-[(2-chloro-3-fluorophenyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 115851234
N-[(5-chloro-4-methylthiophen-2-yl)-(3-methylphenyl)methyl]propan-1-amine
CID 102764197
N-[(2-chloro-3-fluorophenyl)-(2,4-difluorophenyl)methyl]propan-1-amine
CID 81454841
N-[(2-chloro-3-fluorophenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102841296
N-[(2-chloro-3-fluorophenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 115791844
N-[(2-chloro-3-fluorophenyl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 81453210
N-[(5-bromo-4-methylthiophen-2-yl)-(2-chloro-6-fluorophenyl)methyl]propan-1-amine
CID 79991025
N-[(5-chloro-4-methylthiophen-2-yl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 102764082
N-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 107982142
N-[(2-bromo-3-fluorophenyl)-(4-bromo-5-methylthiophen-2-yl)methyl]propan-1-amine
CID 102827933

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine (CID 102764118) is N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc(C)c(Cl)s1)c1cccc(F)c1Cl.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is NRFBYOBYANGMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2FNS/c1-3-7-19-14(12-8-9(2)15(17)20-12)10-5-4-6-11(18)13(10)16/h4-6,8,14,19H,3,7H2,1-2H3.
What are the key properties of N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine?
N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 332.27 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 102764118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).