N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline

C16H20ClFN2S — CID 107363917

IUPACN-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline
SMILESCc1nc(C(C)(C)C)sc1C(C)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C16H20ClFN2S/c1-9(19-13-7-11(17)6-12(18)8-13)14-10(2)20-15(21-14)16(3,4)5/h6-9,19H,1-5H3
InChIKeyGUPDXVSMXVRSRA-UHFFFAOYSA-N
MW326.87 g/mol
LogP5.71
Rot. Bonds3

About N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline

N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline (PubChem CID 107363917) has the molecular formula C16H20ClFN2S and a molecular weight of 326.87 g/mol. Its IUPAC name is N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline.

Molecular Properties

Compound NameN-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline
PubChem CID107363917
Molecular FormulaC16H20ClFN2S
Molecular Weight326.87 g/mol
Exact Mass326.10
IUPAC NameN-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline
SMILESCc1nc(C(C)(C)C)sc1C(C)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C16H20ClFN2S/c1-9(19-13-7-11(17)6-12(18)8-13)14-10(2)20-15(21-14)16(3,4)5/h6-9,19H,1-5H3
InChIKeyGUPDXVSMXVRSRA-UHFFFAOYSA-N
XLogP5.71
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.87
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline
CID 43762120
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43756145
4-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]phenol
CID 43790441
3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline
CID 116698896
2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline
CID 43772577
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-methylpyrazol-4-amine
CID 43776724
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43781038
2-bromo-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloroaniline
CID 103478020
2-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylamino]ethanol
CID 43774132
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1,3,5-trimethylpyrazol-4-amine
CID 43768916
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 43783015
3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline
CID 63750612

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline?
The IUPAC name of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline (CID 107363917) is N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline.
What is the SMILES notation for N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline?
The canonical SMILES for N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline is Cc1nc(C(C)(C)C)sc1C(C)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline?
The InChIKey is GUPDXVSMXVRSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2S/c1-9(19-13-7-11(17)6-12(18)8-13)14-10(2)20-15(21-14)16(3,4)5/h6-9,19H,1-5H3.
What are the key properties of N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline?
N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline has a molecular weight of 326.87 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethyl]-3-chloro-5-fluoroaniline is sourced from PubChem (CID 107363917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).