N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

C12H16ClF3N2OS — CID 104878598

IUPACN-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESFC(F)(F)COC1CCCC(NCc2ncc(Cl)s2)C1
InChIInChI=1S/C12H16ClF3N2OS/c13-10-5-18-11(20-10)6-17-8-2-1-3-9(4-8)19-7-12(14,15)16/h5,8-9,17H,1-4,6-7H2
InChIKeyHTSHZRNGKGWWRR-UHFFFAOYSA-N
MW328.79 g/mol
LogP3.78
Rot. Bonds5

About N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (PubChem CID 104878598) has the molecular formula C12H16ClF3N2OS and a molecular weight of 328.79 g/mol. Its IUPAC name is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
PubChem CID104878598
Molecular FormulaC12H16ClF3N2OS
Molecular Weight328.79 g/mol
Exact Mass328.06
IUPAC NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine
SMILESFC(F)(F)COC1CCCC(NCc2ncc(Cl)s2)C1
InChIInChI=1S/C12H16ClF3N2OS/c13-10-5-18-11(20-10)6-17-8-2-1-3-9(4-8)19-7-12(14,15)16/h5,8-9,17H,1-4,6-7H2
InChIKeyHTSHZRNGKGWWRR-UHFFFAOYSA-N
XLogP3.78
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.79
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine (CID 104878598) is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine.
What is the SMILES notation for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The canonical SMILES for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is FC(F)(F)COC1CCCC(NCc2ncc(Cl)s2)C1.
What is the InChIKey of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
The InChIKey is HTSHZRNGKGWWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2OS/c13-10-5-18-11(20-10)6-17-8-2-1-3-9(4-8)19-7-12(14,15)16/h5,8-9,17H,1-4,6-7H2.
What are the key properties of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine?
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine has a molecular weight of 328.79 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-3-(2,2,2-trifluoroethoxy)cyclohexan-1-amine is sourced from PubChem (CID 104878598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).