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

C11H8ClF3N2OS — CID 168579556

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cccc(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C11H8ClF3N2OS/c12-10-17-6-9(19-10)5-16-7-2-1-3-8(4-7)18-11(13,14)15/h1-4,6,16H,5H2
InChIKeyCPCCLQZRVBMNRA-UHFFFAOYSA-N
MW308.71 g/mol
LogP4.31
Rot. Bonds4

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline (PubChem CID 168579556) has the molecular formula C11H8ClF3N2OS and a molecular weight of 308.71 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline
PubChem CID168579556
Molecular FormulaC11H8ClF3N2OS
Molecular Weight308.71 g/mol
Exact Mass308.00
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1cccc(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C11H8ClF3N2OS/c12-10-17-6-9(19-10)5-16-7-2-1-3-8(4-7)18-11(13,14)15/h1-4,6,16H,5H2
InChIKeyCPCCLQZRVBMNRA-UHFFFAOYSA-N
XLogP4.31
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.71
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropoxy)aniline
CID 168579677
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]-3-(6-methylpyrazin-2-yl)oxyaniline
CID 168583427
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168580143
5-[[3-(trifluoromethoxy)anilino]methyl]thiophene-2-carboxylic acid
CID 103235008
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(difluoromethylsulfanyl)aniline
CID 168581415
3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-(3-methoxyphenyl)benzamide
CID 168579725
2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethoxy)benzoic acid
CID 168580187
N-(1H-imidazol-2-ylmethyl)-3-(trifluoromethoxy)aniline
CID 54976604
3-methoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941546
2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 168583911
N-(2,2-dimethylpropyl)-3-(trifluoromethoxy)aniline
CID 20786166

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline (CID 168579556) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline is FC(F)(F)Oc1cccc(NCc2cnc(Cl)s2)c1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline?
The InChIKey is CPCCLQZRVBMNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3N2OS/c12-10-17-6-9(19-10)5-16-7-2-1-3-8(4-7)18-11(13,14)15/h1-4,6,16H,5H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline has a molecular weight of 308.71 g/mol, XLogP of 4.31, 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]-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 168579556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).