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

C11H7ClF3IN2S — CID 168580762

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(I)cc(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C11H7ClF3IN2S/c12-10-18-5-9(19-10)4-17-8-2-6(11(13,14)15)1-7(16)3-8/h1-3,5,17H,4H2
InChIKeyCRKBUODHVWSPGB-UHFFFAOYSA-N
MW418.61 g/mol
LogP5.03
Rot. Bonds3

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline (PubChem CID 168580762) has the molecular formula C11H7ClF3IN2S and a molecular weight of 418.61 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline
PubChem CID168580762
Molecular FormulaC11H7ClF3IN2S
Molecular Weight418.61 g/mol
Exact Mass417.90
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(I)cc(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C11H7ClF3IN2S/c12-10-18-5-9(19-10)4-17-8-2-6(11(13,14)15)1-7(16)3-8/h1-3,5,17H,4H2
InChIKeyCRKBUODHVWSPGB-UHFFFAOYSA-N
XLogP5.03
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-5-(trifluoromethyl)aniline
CID 168582780
3-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-(trifluoromethyl)aniline
CID 116699159
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline
CID 168583320
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline
CID 168583225
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline
CID 168581232
3,5-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168584230
2,6-dichloro-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenol
CID 168580497
3-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 104921789
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline
CID 168583999
2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 168583199
3-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 168582799
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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline (CID 168580762) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline is FC(F)(F)c1cc(I)cc(NCc2cnc(Cl)s2)c1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline?
The InChIKey is CRKBUODHVWSPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3IN2S/c12-10-18-5-9(19-10)4-17-8-2-6(11(13,14)15)1-7(16)3-8/h1-3,5,17H,4H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline has a molecular weight of 418.61 g/mol, XLogP of 5.03, 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]-3-iodo-5-(trifluoromethyl)aniline is sourced from PubChem (CID 168580762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).