1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone

C12H8ClF3N2OS — CID 168580944

IUPAC1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccccc1NCc1cnc(Cl)s1)C(F)(F)F
InChIInChI=1S/C12H8ClF3N2OS/c13-11-18-6-7(20-11)5-17-9-4-2-1-3-8(9)10(19)12(14,15)16/h1-4,6,17H,5H2
InChIKeyDTFNZYAGIXAJGQ-UHFFFAOYSA-N
MW320.72 g/mol
LogP4.15
Rot. Bonds4

About 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone

1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone (PubChem CID 168580944) has the molecular formula C12H8ClF3N2OS and a molecular weight of 320.72 g/mol. Its IUPAC name is 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone
PubChem CID168580944
Molecular FormulaC12H8ClF3N2OS
Molecular Weight320.72 g/mol
Exact Mass320.00
IUPAC Name1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone
SMILESO=C(c1ccccc1NCc1cnc(Cl)s1)C(F)(F)F
InChIInChI=1S/C12H8ClF3N2OS/c13-11-18-6-7(20-11)5-17-9-4-2-1-3-8(9)10(19)12(14,15)16/h1-4,6,17H,5H2
InChIKeyDTFNZYAGIXAJGQ-UHFFFAOYSA-N
XLogP4.15
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.72
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-propylbenzamide
CID 168579862
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-cyclopropylbenzamide
CID 168579845
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-prop-2-ynylbenzamide
CID 168580254
N-[2-(4-tert-butylphenoxy)ethyl]-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzamide
CID 168583738
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone
CID 168580226
[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenyl]-phenylmethanone
CID 168580202
3-methylbutyl N-[[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoyl]amino]carbamate
CID 168581999
[5-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-phenylmethanone
CID 168580354
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-phenylbenzoate
CID 168581543
(4-nitrophenyl) 2-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168581210
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid
CID 168580187

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone (CID 168580944) is 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone is O=C(c1ccccc1NCc1cnc(Cl)s1)C(F)(F)F.
What is the InChIKey of 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone?
The InChIKey is DTFNZYAGIXAJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2OS/c13-11-18-6-7(20-11)5-17-9-4-2-1-3-8(9)10(19)12(14,15)16/h1-4,6,17H,5H2.
What are the key properties of 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone?
1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone has a molecular weight of 320.72 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 168580944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).