N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline

C14H15F3N2OS — CID 43111010

IUPACN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline
SMILESCc1nc(C(C)Nc2cccc(OC(F)(F)F)c2)c(C)s1
InChIInChI=1S/C14H15F3N2OS/c1-8(13-9(2)21-10(3)19-13)18-11-5-4-6-12(7-11)20-14(15,16)17/h4-8,18H,1-3H3
InChIKeyMLJLEKOVRHAKRO-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.83
Rot. Bonds4

About N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline

N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline (PubChem CID 43111010) has the molecular formula C14H15F3N2OS and a molecular weight of 316.35 g/mol. Its IUPAC name is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline
PubChem CID43111010
Molecular FormulaC14H15F3N2OS
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC NameN-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline
SMILESCc1nc(C(C)Nc2cccc(OC(F)(F)F)c2)c(C)s1
InChIInChI=1S/C14H15F3N2OS/c1-8(13-9(2)21-10(3)19-13)18-11-5-4-6-12(7-11)20-14(15,16)17/h4-8,18H,1-3H3
InChIKeyMLJLEKOVRHAKRO-UHFFFAOYSA-N
XLogP4.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 2532845
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(4-methoxyphenyl)piperidin-4-amine
CID 56800886
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-(2-methoxyphenyl)piperidin-4-amine
CID 71916660
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrrolidin-1-ylethoxy)aniline
CID 75385355
N'-[3-(2-methylprop-2-enoxy)phenyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxamide
CID 53551973
N'-[3-(2-methylprop-2-enoxy)phenyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxamide
CID 53552293
3-(difluoromethoxy)-2-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 71857336
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)aniline
CID 71857360
N-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-2-fluoro-4,5-dimethoxyaniline
CID 75391179
2-(2,2-difluoroethoxy)-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 84596111
1-(3-fluoro-5-methoxyphenyl)-3-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)propyl]urea
CID 97826354
3-(2-fluoroethoxy)-N-[(1S)-1-(2-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 99781820

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline?
The IUPAC name of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline (CID 43111010) is N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline?
The canonical SMILES for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline is Cc1nc(C(C)Nc2cccc(OC(F)(F)F)c2)c(C)s1.
What is the InChIKey of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline?
The InChIKey is MLJLEKOVRHAKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2OS/c1-8(13-9(2)21-10(3)19-13)18-11-5-4-6-12(7-11)20-14(15,16)17/h4-8,18H,1-3H3.
What are the key properties of N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline?
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline has a molecular weight of 316.35 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 43111010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).