1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine

C12H11ClF2N2S — CID 105030456

IUPAC1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
SMILESCNC(Cc1cncs1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H11ClF2N2S/c1-16-12(2-7-5-17-6-18-7)8-3-11(15)9(13)4-10(8)14/h3-6,12,16H,2H2,1H3
InChIKeyVXECWVOTADSMKO-UHFFFAOYSA-N
MW288.75 g/mol
LogP3.58
Rot. Bonds4

About 1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine

1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine (PubChem CID 105030456) has the molecular formula C12H11ClF2N2S and a molecular weight of 288.75 g/mol. Its IUPAC name is 1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine.

Molecular Properties

Compound Name1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
PubChem CID105030456
Molecular FormulaC12H11ClF2N2S
Molecular Weight288.75 g/mol
Exact Mass288.03
IUPAC Name1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
SMILESCNC(Cc1cncs1)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C12H11ClF2N2S/c1-16-12(2-7-5-17-6-18-7)8-3-11(15)9(13)4-10(8)14/h3-6,12,16H,2H2,1H3
InChIKeyVXECWVOTADSMKO-UHFFFAOYSA-N
XLogP3.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-fluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
CID 114886134
1-(2-chloro-3-fluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
CID 105030273
1-(2-chlorofuran-3-yl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
CID 106692940
1-(2-bromo-4-chlorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
CID 114025371
N-methyl-2-(1,3-thiazol-5-yl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 105030553
1-(5-fluoro-2-methylphenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
CID 112642936
1-(3-chloro-5-methylphenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
CID 105030810
1-(3-chlorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
CID 112642744
1-(4-fluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
CID 112642697
1-(4-chloro-2,5-difluorophenyl)-2-(2-fluorophenyl)-N-methylethanamine
CID 82772326
1-(2,4-dibromophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine
CID 114019360
[2-(1,3-thiazol-5-yl)-1-(3,4,5-trifluorophenyl)ethyl]hydrazine
CID 105208069

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine?
The IUPAC name of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine (CID 105030456) is 1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine.
What is the SMILES notation for 1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine?
The canonical SMILES for 1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine is CNC(Cc1cncs1)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine?
The InChIKey is VXECWVOTADSMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2S/c1-16-12(2-7-5-17-6-18-7)8-3-11(15)9(13)4-10(8)14/h3-6,12,16H,2H2,1H3.
What are the key properties of 1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine?
1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine has a molecular weight of 288.75 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-difluorophenyl)-N-methyl-2-(1,3-thiazol-5-yl)ethanamine is sourced from PubChem (CID 105030456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).