2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

C13H6Cl3F7N2S — CID 168581353

IUPAC2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
SMILESFC(F)(F)C(F)(c1cc(Cl)c(NCc2cnc(Cl)s2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H6Cl3F7N2S/c14-7-1-5(11(17,12(18,19)20)13(21,22)23)2-8(15)9(7)24-3-6-4-25-10(16)26-6/h1-2,4,24H,3H2
InChIKeyLBEWEEMXSLRUEL-UHFFFAOYSA-N
MW461.62 g/mol
LogP7.00
Rot. Bonds4

About 2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline

2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline (PubChem CID 168581353) has the molecular formula C13H6Cl3F7N2S and a molecular weight of 461.62 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline.

Molecular Properties

Compound Name2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
PubChem CID168581353
Molecular FormulaC13H6Cl3F7N2S
Molecular Weight461.62 g/mol
Exact Mass459.92
IUPAC Name2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
SMILESFC(F)(F)C(F)(c1cc(Cl)c(NCc2cnc(Cl)s2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C13H6Cl3F7N2S/c14-7-1-5(11(17,12(18,19)20)13(21,22)23)2-8(15)9(7)24-3-6-4-25-10(16)26-6/h1-2,4,24H,3H2
InChIKeyLBEWEEMXSLRUEL-UHFFFAOYSA-N
XLogP7.00
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.62
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline
CID 168580762
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline
CID 168582613
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-5-(trifluoromethyl)aniline
CID 168582780
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline
CID 168583225
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,6-difluoroaniline
CID 168583939
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline
CID 168583999
3-bromo-5-chloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168584012
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3,5-difluorobenzenethiol
CID 168583445
2,6-dichloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 83078204
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline
CID 168581232
2,6-dichloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenol
CID 168580497
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline
CID 168583320

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
The IUPAC name of 2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline (CID 168581353) is 2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline.
What is the SMILES notation for 2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
The canonical SMILES for 2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline is FC(F)(F)C(F)(c1cc(Cl)c(NCc2cnc(Cl)s2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
The InChIKey is LBEWEEMXSLRUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3F7N2S/c14-7-1-5(11(17,12(18,19)20)13(21,22)23)2-8(15)9(7)24-3-6-4-25-10(16)26-6/h1-2,4,24H,3H2.
What are the key properties of 2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline?
2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline has a molecular weight of 461.62 g/mol, XLogP of 7.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline is sourced from PubChem (CID 168581353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).