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

C12H9ClF4N2OS — CID 168582022

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline
SMILESCOc1c(NCc2cnc(Cl)s2)cc(F)cc1C(F)(F)F
InChIInChI=1S/C12H9ClF4N2OS/c1-20-10-8(12(15,16)17)2-6(14)3-9(10)18-4-7-5-19-11(13)21-7/h2-3,5,18H,4H2,1H3
InChIKeyWPLDBOWKLWQJCK-UHFFFAOYSA-N
MW340.73 g/mol
LogP4.58
Rot. Bonds4

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline (PubChem CID 168582022) has the molecular formula C12H9ClF4N2OS and a molecular weight of 340.73 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline
PubChem CID168582022
Molecular FormulaC12H9ClF4N2OS
Molecular Weight340.73 g/mol
Exact Mass340.01
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline
SMILESCOc1c(NCc2cnc(Cl)s2)cc(F)cc1C(F)(F)F
InChIInChI=1S/C12H9ClF4N2OS/c1-20-10-8(12(15,16)17)2-6(14)3-9(10)18-4-7-5-19-11(13)21-7/h2-3,5,18H,4H2,1H3
InChIKeyWPLDBOWKLWQJCK-UHFFFAOYSA-N
XLogP4.58
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline
CID 168582660
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline
CID 168582613
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline
CID 168583999
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
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(difluoromethoxy)-5-fluoroaniline
CID 168581269
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline
CID 168581583
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine
CID 168581737
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline (CID 168582022) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline is COc1c(NCc2cnc(Cl)s2)cc(F)cc1C(F)(F)F.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline?
The InChIKey is WPLDBOWKLWQJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF4N2OS/c1-20-10-8(12(15,16)17)2-6(14)3-9(10)18-4-7-5-19-11(13)21-7/h2-3,5,18H,4H2,1H3.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline has a molecular weight of 340.73 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline is sourced from PubChem (CID 168582022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).