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

C12H18F2N2S — CID 114216377

IUPACN-[[2-(3,3-difluorocyclohexyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(C2CCCC(F)(F)C2)s1
InChIInChI=1S/C12H18F2N2S/c1-2-15-7-10-8-16-11(17-10)9-4-3-5-12(13,14)6-9/h8-9,15H,2-7H2,1H3
InChIKeyGJZYSOXBJRXCKO-UHFFFAOYSA-N
MW260.35 g/mol
LogP3.55
Rot. Bonds4

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

N-[[2-(3,3-difluorocyclohexyl)-1,3-thiazol-5-yl]methyl]ethanamine (PubChem CID 114216377) has the molecular formula C12H18F2N2S and a molecular weight of 260.35 g/mol. Its IUPAC name is N-[[2-(3,3-difluorocyclohexyl)-1,3-thiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3,3-difluorocyclohexyl)-1,3-thiazol-5-yl]methyl]ethanamine
PubChem CID114216377
Molecular FormulaC12H18F2N2S
Molecular Weight260.35 g/mol
Exact Mass260.12
IUPAC NameN-[[2-(3,3-difluorocyclohexyl)-1,3-thiazol-5-yl]methyl]ethanamine
SMILESCCNCc1cnc(C2CCCC(F)(F)C2)s1
InChIInChI=1S/C12H18F2N2S/c1-2-15-7-10-8-16-11(17-10)9-4-3-5-12(13,14)6-9/h8-9,15H,2-7H2,1H3
InChIKeyGJZYSOXBJRXCKO-UHFFFAOYSA-N
XLogP3.55
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,3-difluorocyclohexyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(3,3-difluorocyclohexyl)-1,3-thiazol-5-yl]methyl]ethanamine (CID 114216377) is N-[[2-(3,3-difluorocyclohexyl)-1,3-thiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3,3-difluorocyclohexyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3,3-difluorocyclohexyl)-1,3-thiazol-5-yl]methyl]ethanamine is CCNCc1cnc(C2CCCC(F)(F)C2)s1.
What is the InChIKey of N-[[2-(3,3-difluorocyclohexyl)-1,3-thiazol-5-yl]methyl]ethanamine?
The InChIKey is GJZYSOXBJRXCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2S/c1-2-15-7-10-8-16-11(17-10)9-4-3-5-12(13,14)6-9/h8-9,15H,2-7H2,1H3.
What are the key properties of N-[[2-(3,3-difluorocyclohexyl)-1,3-thiazol-5-yl]methyl]ethanamine?
N-[[2-(3,3-difluorocyclohexyl)-1,3-thiazol-5-yl]methyl]ethanamine has a molecular weight of 260.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,3-difluorocyclohexyl)-1,3-thiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 114216377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).