N-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine

C15H16ClF2NOS — CID 62275924

IUPACN-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)s1)c1c(F)cc(OC)cc1F
InChIInChI=1S/C15H16ClF2NOS/c1-3-6-19-15(12-4-5-13(16)21-12)14-10(17)7-9(20-2)8-11(14)18/h4-5,7-8,15,19H,3,6H2,1-2H3
InChIKeyYSHJXELTRJEQAQ-UHFFFAOYSA-N
MW331.82 g/mol
LogP4.78
Rot. Bonds6

About N-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine

N-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine (PubChem CID 62275924) has the molecular formula C15H16ClF2NOS and a molecular weight of 331.82 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine
PubChem CID62275924
Molecular FormulaC15H16ClF2NOS
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC NameN-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)s1)c1c(F)cc(OC)cc1F
InChIInChI=1S/C15H16ClF2NOS/c1-3-6-19-15(12-4-5-13(16)21-12)14-10(17)7-9(20-2)8-11(14)18/h4-5,7-8,15,19H,3,6H2,1-2H3
InChIKeyYSHJXELTRJEQAQ-UHFFFAOYSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine (CID 62275924) is N-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)s1)c1c(F)cc(OC)cc1F.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is YSHJXELTRJEQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2NOS/c1-3-6-19-15(12-4-5-13(16)21-12)14-10(17)7-9(20-2)8-11(14)18/h4-5,7-8,15,19H,3,6H2,1-2H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine?
N-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 331.82 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 62275924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).