N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline

C11H8ClF3N2OS — CID 168580763

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline
SMILESFc1cccc(NCc2cnc(Cl)s2)c1OC(F)F
InChIInChI=1S/C11H8ClF3N2OS/c12-10-17-5-6(19-10)4-16-8-3-1-2-7(13)9(8)18-11(14)15/h1-3,5,11,16H,4H2
InChIKeySSBJWEMJBHDDJT-UHFFFAOYSA-N
MW308.71 g/mol
LogP4.15
Rot. Bonds5

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline (PubChem CID 168580763) has the molecular formula C11H8ClF3N2OS and a molecular weight of 308.71 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline
PubChem CID168580763
Molecular FormulaC11H8ClF3N2OS
Molecular Weight308.71 g/mol
Exact Mass308.00
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline
SMILESFc1cccc(NCc2cnc(Cl)s2)c1OC(F)F
InChIInChI=1S/C11H8ClF3N2OS/c12-10-17-5-6(19-10)4-16-8-3-1-2-7(13)9(8)18-11(14)15/h1-3,5,11,16H,4H2
InChIKeySSBJWEMJBHDDJT-UHFFFAOYSA-N
XLogP4.15
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)aniline
CID 168580268
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-methoxyaniline
CID 168582107
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-5-fluoroaniline
CID 168581269
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline
CID 168582833
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-6-pentan-3-yloxyaniline
CID 168582652
4-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoroanilino]cyclohexan-1-ol
CID 168581229
2-bromo-6-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenethiol
CID 168583358
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-phenylaniline
CID 168582121
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline
CID 168580126
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-fluorobenzenesulfonamide
CID 168581306
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-propan-2-ylsulfanylaniline
CID 168584225

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline (CID 168580763) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline is Fc1cccc(NCc2cnc(Cl)s2)c1OC(F)F.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline?
The InChIKey is SSBJWEMJBHDDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2OS/c12-10-17-5-6(19-10)4-16-8-3-1-2-7(13)9(8)18-11(14)15/h1-3,5,11,16H,4H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline has a molecular weight of 308.71 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-3-fluoroaniline is sourced from PubChem (CID 168580763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).