N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine

C13H14F2N2S — CID 115526517

IUPACN-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESFC(F)c1cccc(CNCCc2cscn2)c1
InChIInChI=1S/C13H14F2N2S/c14-13(15)11-3-1-2-10(6-11)7-16-5-4-12-8-18-9-17-12/h1-3,6,8-9,13,16H,4-5,7H2
InChIKeyDTDSCPSCQKXTGG-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.41
Rot. Bonds6

About N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine

N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine (PubChem CID 115526517) has the molecular formula C13H14F2N2S and a molecular weight of 268.33 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine
PubChem CID115526517
Molecular FormulaC13H14F2N2S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC NameN-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine
SMILESFC(F)c1cccc(CNCCc2cscn2)c1
InChIInChI=1S/C13H14F2N2S/c14-13(15)11-3-1-2-10(6-11)7-16-5-4-12-8-18-9-17-12/h1-3,6,8-9,13,16H,4-5,7H2
InChIKeyDTDSCPSCQKXTGG-UHFFFAOYSA-N
XLogP3.41
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.41
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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Related Compounds

N-[[3-(difluoromethyl)phenyl]methyl]-2-thiophen-3-ylethanamine
CID 115526406
N-[(3-nitrophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 63829172
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 81145010
2-(3-fluorophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 60697544
2-methyl-4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 63824138
1-[4-(difluoromethyl)phenyl]-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 115523996
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 66473626
N-[[3-(difluoromethyl)phenyl]methyl]-2-(furan-2-yl)ethanamine
CID 113328695
N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 115526640
N-(pyridin-2-ylmethyl)-2-(1,3-thiazol-4-yl)ethanamine
CID 63829197
4-[[3-(difluoromethyl)phenyl]methylamino]butan-2-ol
CID 115526556
N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 115683711

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine (CID 115526517) is N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine is FC(F)c1cccc(CNCCc2cscn2)c1.
What is the InChIKey of N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine?
The InChIKey is DTDSCPSCQKXTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S/c14-13(15)11-3-1-2-10(6-11)7-16-5-4-12-8-18-9-17-12/h1-3,6,8-9,13,16H,4-5,7H2.
What are the key properties of N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine?
N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine has a molecular weight of 268.33 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)phenyl]methyl]-2-(1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 115526517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).