N-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine

C13H13ClFNS — CID 107368901

IUPACN-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1ccc(-c2cc(F)cc(Cl)c2)s1
InChIInChI=1S/C13H13ClFNS/c1-2-16-8-12-3-4-13(17-12)9-5-10(14)7-11(15)6-9/h3-7,16H,2,8H2,1H3
InChIKeyRGCQMIRWZYKVNC-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.32
Rot. Bonds4

About N-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine

N-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine (PubChem CID 107368901) has the molecular formula C13H13ClFNS and a molecular weight of 269.77 g/mol. Its IUPAC name is N-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine
PubChem CID107368901
Molecular FormulaC13H13ClFNS
Molecular Weight269.77 g/mol
Exact Mass269.04
IUPAC NameN-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine
SMILESCCNCc1ccc(-c2cc(F)cc(Cl)c2)s1
InChIInChI=1S/C13H13ClFNS/c1-2-16-8-12-3-4-13(17-12)9-5-10(14)7-11(15)6-9/h3-7,16H,2,8H2,1H3
InChIKeyRGCQMIRWZYKVNC-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine (CID 107368901) is N-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine is CCNCc1ccc(-c2cc(F)cc(Cl)c2)s1.
What is the InChIKey of N-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine?
The InChIKey is RGCQMIRWZYKVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNS/c1-2-16-8-12-3-4-13(17-12)9-5-10(14)7-11(15)6-9/h3-7,16H,2,8H2,1H3.
What are the key properties of N-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine?
N-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine has a molecular weight of 269.77 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-5-fluorophenyl)thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 107368901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).