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

C11H6ClF4IN2S — CID 168582660

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline
SMILESFc1cc(NCc2cnc(Cl)s2)c(I)c(C(F)(F)F)c1
InChIInChI=1S/C11H6ClF4IN2S/c12-10-19-4-6(20-10)3-18-8-2-5(13)1-7(9(8)17)11(14,15)16/h1-2,4,18H,3H2
InChIKeySQHHDMLAIKGRTN-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.17
Rot. Bonds3

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline (PubChem CID 168582660) has the molecular formula C11H6ClF4IN2S and a molecular weight of 436.60 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline
PubChem CID168582660
Molecular FormulaC11H6ClF4IN2S
Molecular Weight436.60 g/mol
Exact Mass435.89
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline
SMILESFc1cc(NCc2cnc(Cl)s2)c(I)c(C(F)(F)F)c1
InChIInChI=1S/C11H6ClF4IN2S/c12-10-19-4-6(20-10)3-18-8-2-5(13)1-7(9(8)17)11(14,15)16/h1-2,4,18H,3H2
InChIKeySQHHDMLAIKGRTN-UHFFFAOYSA-N
XLogP5.17
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.17
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]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline
CID 168582022
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline
CID 168583999
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline
CID 168582613
3-bromo-2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
CID 168581043
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]-3-fluoro-5-(trifluoromethyl)aniline
CID 168582780
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline
CID 168581232
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-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline
CID 168583459
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline
CID 168580762
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline (CID 168582660) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline is Fc1cc(NCc2cnc(Cl)s2)c(I)c(C(F)(F)F)c1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline?
The InChIKey is SQHHDMLAIKGRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF4IN2S/c12-10-19-4-6(20-10)3-18-8-2-5(13)1-7(9(8)17)11(14,15)16/h1-2,4,18H,3H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline has a molecular weight of 436.60 g/mol, XLogP of 5.17, 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]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline is sourced from PubChem (CID 168582660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).