N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline

C11H6ClF5N2S — CID 168580126

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline
SMILESFc1ccc(NCc2cnc(Cl)s2)c(F)c1C(F)(F)F
InChIInChI=1S/C11H6ClF5N2S/c12-10-19-4-5(20-10)3-18-7-2-1-6(13)8(9(7)14)11(15,16)17/h1-2,4,18H,3H2
InChIKeyPKRPMOYJBHWLKW-UHFFFAOYSA-N
MW328.69 g/mol
LogP4.71
Rot. Bonds3

About N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline (PubChem CID 168580126) has the molecular formula C11H6ClF5N2S and a molecular weight of 328.69 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline
PubChem CID168580126
Molecular FormulaC11H6ClF5N2S
Molecular Weight328.69 g/mol
Exact Mass327.99
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline
SMILESFc1ccc(NCc2cnc(Cl)s2)c(F)c1C(F)(F)F
InChIInChI=1S/C11H6ClF5N2S/c12-10-19-4-5(20-10)3-18-7-2-1-6(13)8(9(7)14)11(15,16)17/h1-2,4,18H,3H2
InChIKeyPKRPMOYJBHWLKW-UHFFFAOYSA-N
XLogP4.71
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.69
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride
CID 171059547
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,6-difluoroaniline
CID 168583939
2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 168583199
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline
CID 168581583
2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868744
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluorophenol
CID 168580346
5-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 168581795
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline
CID 168582660
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-phenylaniline
CID 168582121
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline
CID 168583459

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline (CID 168580126) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline is Fc1ccc(NCc2cnc(Cl)s2)c(F)c1C(F)(F)F.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline?
The InChIKey is PKRPMOYJBHWLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF5N2S/c12-10-19-4-5(20-10)3-18-7-2-1-6(13)8(9(7)14)11(15,16)17/h1-2,4,18H,3H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline has a molecular weight of 328.69 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 168580126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).