3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine

C15H17ClF3N3OS — CID 126719296

IUPAC3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESFC(F)(F)CNCCCOc1ccc(-c2ncc(CNCl)s2)cc1
InChIInChI=1S/C15H17ClF3N3OS/c16-22-9-13-8-21-14(24-13)11-2-4-12(5-3-11)23-7-1-6-20-10-15(17,18)19/h2-5,8,20,22H,1,6-7,9-10H2
InChIKeyWFIGYWATHDZKAQ-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.97
Rot. Bonds9

About 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine

3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 126719296) has the molecular formula C15H17ClF3N3OS and a molecular weight of 379.84 g/mol. Its IUPAC name is 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID126719296
Molecular FormulaC15H17ClF3N3OS
Molecular Weight379.84 g/mol
Exact Mass379.07
IUPAC Name3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESFC(F)(F)CNCCCOc1ccc(-c2ncc(CNCl)s2)cc1
InChIInChI=1S/C15H17ClF3N3OS/c16-22-9-13-8-21-14(24-13)11-2-4-12(5-3-11)23-7-1-6-20-10-15(17,18)19/h2-5,8,20,22H,1,6-7,9-10H2
InChIKeyWFIGYWATHDZKAQ-UHFFFAOYSA-N
XLogP3.97
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 146512010
(E)-3-fluoro-2-[[4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512250
(Z)-3-fluoro-2-[[4-(2-methyl-1,3-thiazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 162369023
(Z)-2-[[4-(4,5-dimethyl-1,3-thiazol-2-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine
CID 162369079
N-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146293558
N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146293652
N-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-6-(trifluoromethyl)pyridin-3-amine
CID 177379300
N-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 177379302
1-[2-(2-Methoxyphenyl)-1,3-thiazol-5-YL]methanamine
CID 26722481
2-(4-Methoxyphenyl)-5-phenyl-1,3-thiazole
CID 11265635
4-Butoxyphenyl thiazole
CID 59143748
1-[2-(3-Methoxyphenyl)-1,3-thiazol-5-YL]methanamine
CID 26722483

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 126719296) is 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine is FC(F)(F)CNCCCOc1ccc(-c2ncc(CNCl)s2)cc1.
What is the InChIKey of 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is WFIGYWATHDZKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N3OS/c16-22-9-13-8-21-14(24-13)11-2-4-12(5-3-11)23-7-1-6-20-10-15(17,18)19/h2-5,8,20,22H,1,6-7,9-10H2.
What are the key properties of 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine?
3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 379.84 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 126719296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).