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

C14H16F2N2S — CID 115694591

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline
SMILESCC(C)(C)c1nc(CNc2ccc(F)c(F)c2)cs1
InChIInChI=1S/C14H16F2N2S/c1-14(2,3)13-18-10(8-19-13)7-17-9-4-5-11(15)12(16)6-9/h4-6,8,17H,7H2,1-3H3
InChIKeyIWMKTJWBLLYUNZ-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.33
Rot. Bonds3

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

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline (PubChem CID 115694591) has the molecular formula C14H16F2N2S and a molecular weight of 282.36 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline
PubChem CID115694591
Molecular FormulaC14H16F2N2S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline
SMILESCC(C)(C)c1nc(CNc2ccc(F)c(F)c2)cs1
InChIInChI=1S/C14H16F2N2S/c1-14(2,3)13-18-10(8-19-13)7-17-9-4-5-11(15)12(16)6-9/h4-6,8,17H,7H2,1-3H3
InChIKeyIWMKTJWBLLYUNZ-UHFFFAOYSA-N
XLogP4.33
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-fluoroaniline
CID 115686019
N-[4-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]phenyl]acetamide
CID 115592184
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-(3,4-difluorophenyl)propan-1-ol
CID 111753643
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methoxypyridin-3-amine
CID 115703933
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[(S)-methylsulfinyl]methyl]aniline
CID 97236765
3,4-difluoro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 60687488
2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 115485203
3-chloro-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-fluoroaniline
CID 115280365
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 115777221
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylmethanamine
CID 115586423
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethylpyrazol-4-amine
CID 113341585
(1R)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 104862911

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline (CID 115694591) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline is CC(C)(C)c1nc(CNc2ccc(F)c(F)c2)cs1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline?
The InChIKey is IWMKTJWBLLYUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2S/c1-14(2,3)13-18-10(8-19-13)7-17-9-4-5-11(15)12(16)6-9/h4-6,8,17H,7H2,1-3H3.
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline has a molecular weight of 282.36 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3,4-difluoroaniline is sourced from PubChem (CID 115694591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).