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

C16H21FN2OS — CID 115593197

IUPACN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline
SMILESCCOc1ccc(NCc2cnc(C(C)(C)C)s2)cc1F
InChIInChI=1S/C16H21FN2OS/c1-5-20-14-7-6-11(8-13(14)17)18-9-12-10-19-15(21-12)16(2,3)4/h6-8,10,18H,5,9H2,1-4H3
InChIKeyMQYCMKGJEFGUQS-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.59
Rot. Bonds5

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

N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline (PubChem CID 115593197) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline
PubChem CID115593197
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline
SMILESCCOc1ccc(NCc2cnc(C(C)(C)C)s2)cc1F
InChIInChI=1S/C16H21FN2OS/c1-5-20-14-7-6-11(8-13(14)17)18-9-12-10-19-15(21-12)16(2,3)4/h6-8,10,18H,5,9H2,1-4H3
InChIKeyMQYCMKGJEFGUQS-UHFFFAOYSA-N
XLogP4.59
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoro-3-methylaniline
CID 55177353
4-ethoxy-3-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 115587236
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethoxyaniline
CID 63120786
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-ethoxy-4-methylaniline
CID 63120648
N-(chloromethyl)-4-ethoxy-3-fluoroaniline
CID 115262696
4-ethoxy-N-ethyl-3-fluoroaniline
CID 82490729
4-ethoxy-3-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
CID 112685476
4-[(4-ethoxy-3-fluoroanilino)methyl]benzene-1,2-diol
CID 115587242
4-ethoxy-3-fluoro-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 115743266
N-[(2,4-difluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 115587219
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
[2-ethoxy-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]phenyl]methanol
CID 54880114

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline (CID 115593197) is N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline is CCOc1ccc(NCc2cnc(C(C)(C)C)s2)cc1F.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline?
The InChIKey is MQYCMKGJEFGUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-5-20-14-7-6-11(8-13(14)17)18-9-12-10-19-15(21-12)16(2,3)4/h6-8,10,18H,5,9H2,1-4H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline?
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline has a molecular weight of 308.42 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-ethoxy-3-fluoroaniline is sourced from PubChem (CID 115593197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).