N-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine

C13H14F2N2S — CID 84590770

IUPACN-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCc1ncc(CCNCc2cc(F)cc(F)c2)s1
InChIInChI=1S/C13H14F2N2S/c1-9-17-8-13(18-9)2-3-16-7-10-4-11(14)6-12(15)5-10/h4-6,8,16H,2-3,7H2,1H3
InChIKeyUUQAUNXKTMHFHP-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.06
Rot. Bonds5

About N-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine

N-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine (PubChem CID 84590770) has the molecular formula C13H14F2N2S and a molecular weight of 268.33 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine
PubChem CID84590770
Molecular FormulaC13H14F2N2S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC NameN-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine
SMILESCc1ncc(CCNCc2cc(F)cc(F)c2)s1
InChIInChI=1S/C13H14F2N2S/c1-9-17-8-13(18-9)2-3-16-7-10-4-11(14)6-12(15)5-10/h4-6,8,16H,2-3,7H2,1H3
InChIKeyUUQAUNXKTMHFHP-UHFFFAOYSA-N
XLogP3.06
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine (CID 84590770) is N-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine is Cc1ncc(CCNCc2cc(F)cc(F)c2)s1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine?
The InChIKey is UUQAUNXKTMHFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S/c1-9-17-8-13(18-9)2-3-16-7-10-4-11(14)6-12(15)5-10/h4-6,8,16H,2-3,7H2,1H3.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine?
N-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine has a molecular weight of 268.33 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-5-yl)ethanamine is sourced from PubChem (CID 84590770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).