N-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine

C13H20ClF3N2S — CID 12953370

IUPACN-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCN(CCCC)Cc1sc(Cl)nc1C(F)(F)F
InChIInChI=1S/C13H20ClF3N2S/c1-3-5-7-19(8-6-4-2)9-10-11(13(15,16)17)18-12(14)20-10/h3-9H2,1-2H3
InChIKeyANIDQIJIKRGYQG-UHFFFAOYSA-N
MW328.83 g/mol
LogP5.22
Rot. Bonds8

About N-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine

N-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine (PubChem CID 12953370) has the molecular formula C13H20ClF3N2S and a molecular weight of 328.83 g/mol. Its IUPAC name is N-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
PubChem CID12953370
Molecular FormulaC13H20ClF3N2S
Molecular Weight328.83 g/mol
Exact Mass328.10
IUPAC NameN-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
SMILESCCCCN(CCCC)Cc1sc(Cl)nc1C(F)(F)F
InChIInChI=1S/C13H20ClF3N2S/c1-3-5-7-19(8-6-4-2)9-10-11(13(15,16)17)18-12(14)20-10/h3-9H2,1-2H3
InChIKeyANIDQIJIKRGYQG-UHFFFAOYSA-N
XLogP5.22
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.83
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl((4-methyl-2-propyl-1,3-thiazol-5-yl)methyl)amine
CID 62402846
(3S)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl-methylamino]butanenitrile
CID 95975623
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(2,2,2-trifluoroethyl)cyclopropanamine
CID 121554106
(2-Methyl-4-(trifluoromethyl)thiazol-5-yl)methanamine
CID 53302302
N,2-dimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 141151742
N-methoxy-N-methyl-1-[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 166907977
2-cyclopropyl-N-ethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 173218540
3,3,3-trifluoro-N-propyl-N-[[4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 173218581
N-(cyclobutylmethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 173218590
N-(2,2,2-trifluoroethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 173218608
N-(2-cyclopropylethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 173218625
N-(cyclopropylmethyl)-N-[[4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 173218658

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The IUPAC name of N-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine (CID 12953370) is N-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine is CCCCN(CCCC)Cc1sc(Cl)nc1C(F)(F)F.
What is the InChIKey of N-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
The InChIKey is ANIDQIJIKRGYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClF3N2S/c1-3-5-7-19(8-6-4-2)9-10-11(13(15,16)17)18-12(14)20-10/h3-9H2,1-2H3.
What are the key properties of N-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine?
N-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine has a molecular weight of 328.83 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[2-chloro-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine is sourced from PubChem (CID 12953370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).