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

C11H7Cl2F5N2S — CID 171059547

IUPAC3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride
SMILESCl.Fc1ccc(NCc2cnc(C(F)(F)F)s2)c(F)c1Cl
InChIInChI=1S/C11H6ClF5N2S.ClH/c12-8-6(13)1-2-7(9(8)14)18-3-5-4-19-10(20-5)11(15,16)17;/h1-2,4,18H,3H2;1H
InChIKeyCPOZMHUJIGHGGX-UHFFFAOYSA-N
MW365.15 g/mol
LogP5.13
Rot. Bonds3

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

3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride (PubChem CID 171059547) has the molecular formula C11H7Cl2F5N2S and a molecular weight of 365.15 g/mol. Its IUPAC name is 3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride.

Molecular Properties

Compound Name3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride
PubChem CID171059547
Molecular FormulaC11H7Cl2F5N2S
Molecular Weight365.15 g/mol
Exact Mass363.96
IUPAC Name3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride
SMILESCl.Fc1ccc(NCc2cnc(C(F)(F)F)s2)c(F)c1Cl
InChIInChI=1S/C11H6ClF5N2S.ClH/c12-8-6(13)1-2-7(9(8)14)18-3-5-4-19-10(20-5)11(15,16)17;/h1-2,4,18H,3H2;1H
InChIKeyCPOZMHUJIGHGGX-UHFFFAOYSA-N
XLogP5.13
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.15
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline
CID 168580126
2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868744
N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-2-chloro-4-fluoroaniline
CID 63120671
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,6-difluoroaniline
CID 168583939
N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 112639666
5-(chloromethyl)-2-(trifluoromethyl)-1,3-thiazole
CID 15171128
2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 168583199
2-bromo-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 63120640
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-phenylaniline
CID 168582121
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-6-fluoro-3-(trifluoromethyl)benzonitrile
CID 168582578
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline
CID 168581583

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride?
The IUPAC name of 3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride (CID 171059547) is 3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride.
What is the SMILES notation for 3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride?
The canonical SMILES for 3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride is Cl.Fc1ccc(NCc2cnc(C(F)(F)F)s2)c(F)c1Cl.
What is the InChIKey of 3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride?
The InChIKey is CPOZMHUJIGHGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF5N2S.ClH/c12-8-6(13)1-2-7(9(8)14)18-3-5-4-19-10(20-5)11(15,16)17;/h1-2,4,18H,3H2;1H.
What are the key properties of 3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride?
3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride has a molecular weight of 365.15 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,4-difluoro-N-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]aniline;hydrochloride is sourced from PubChem (CID 171059547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).