N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine

C13H11Cl3FNS — CID 60960542

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine
SMILESCC(NCc1ccc(Cl)s1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C13H11Cl3FNS/c1-7(18-6-8-2-5-11(15)19-8)12-9(14)3-4-10(17)13(12)16/h2-5,7,18H,6H2,1H3
InChIKeyCYGQBNYQKWFHTQ-UHFFFAOYSA-N
MW338.66 g/mol
LogP5.70
Rot. Bonds4

About N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine

N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine (PubChem CID 60960542) has the molecular formula C13H11Cl3FNS and a molecular weight of 338.66 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine
PubChem CID60960542
Molecular FormulaC13H11Cl3FNS
Molecular Weight338.66 g/mol
Exact Mass336.97
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine
SMILESCC(NCc1ccc(Cl)s1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C13H11Cl3FNS/c1-7(18-6-8-2-5-11(15)19-8)12-9(14)3-4-10(17)13(12)16/h2-5,7,18H,6H2,1H3
InChIKeyCYGQBNYQKWFHTQ-UHFFFAOYSA-N
XLogP5.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.66
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichloro-3-fluorophenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 103786339
N-[(5-chlorothiophen-2-yl)methyl]-1-phenylethanamine
CID 43179335
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-phenylethanamine
CID 28564868
N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 43182699
(1R)-N-[(5-chlorothiophen-2-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28683186
(1S)-N-[(5-chlorothiophen-2-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81356848
N-[(2-bromophenyl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine
CID 63455463
1-(2,6-dichloro-3-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 43545172
N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-3-ylethanamine
CID 62841664
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetic acid
CID 43545181
1-(2,6-dichloro-3-fluorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 63001802
1-(2,6-dichloro-3-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54932036

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine (CID 60960542) is N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine is CC(NCc1ccc(Cl)s1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine?
The InChIKey is CYGQBNYQKWFHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3FNS/c1-7(18-6-8-2-5-11(15)19-8)12-9(14)3-4-10(17)13(12)16/h2-5,7,18H,6H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine?
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine has a molecular weight of 338.66 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-(2,6-dichloro-3-fluorophenyl)ethanamine is sourced from PubChem (CID 60960542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).