3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline

C12H10BrF3N2OS — CID 107335996

IUPAC3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline
SMILESCC(Nc1ccc(OC(F)(F)F)c(Br)c1)c1cncs1
InChIInChI=1S/C12H10BrF3N2OS/c1-7(11-5-17-6-20-11)18-8-2-3-10(9(13)4-8)19-12(14,15)16/h2-7,18H,1H3
InChIKeyHBGRUPHNPHDNGI-UHFFFAOYSA-N
MW367.19 g/mol
LogP4.98
Rot. Bonds4

About 3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline

3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline (PubChem CID 107335996) has the molecular formula C12H10BrF3N2OS and a molecular weight of 367.19 g/mol. Its IUPAC name is 3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline
PubChem CID107335996
Molecular FormulaC12H10BrF3N2OS
Molecular Weight367.19 g/mol
Exact Mass365.96
IUPAC Name3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline
SMILESCC(Nc1ccc(OC(F)(F)F)c(Br)c1)c1cncs1
InChIInChI=1S/C12H10BrF3N2OS/c1-7(11-5-17-6-20-11)18-8-2-3-10(9(13)4-8)19-12(14,15)16/h2-7,18H,1H3
InChIKeyHBGRUPHNPHDNGI-UHFFFAOYSA-N
XLogP4.98
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-4-methoxy-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 115917806
3-iodo-4-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 115917182
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
N-[1-(1,3-thiazol-5-yl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 115922153
4-bromo-3,5-dimethyl-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 103582106
2-chloro-4-[1-(1,3-thiazol-5-yl)ethylamino]phenol
CID 107678452
3-bromo-N-hex-5-en-2-yl-4-(trifluoromethoxy)aniline
CID 107335831
2-methyl-N-[1-(1,3-thiazol-5-yl)ethyl]-1,3-benzoxazol-5-amine
CID 115917264
3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
N-[1-(4-bromothiophen-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107353846
3-bromo-N-[1-(oxolan-3-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 107335961
4-propoxy-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 115922548

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline (CID 107335996) is 3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline is CC(Nc1ccc(OC(F)(F)F)c(Br)c1)c1cncs1.
What is the InChIKey of 3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline?
The InChIKey is HBGRUPHNPHDNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2OS/c1-7(11-5-17-6-20-11)18-8-2-3-10(9(13)4-8)19-12(14,15)16/h2-7,18H,1H3.
What are the key properties of 3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline?
3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline has a molecular weight of 367.19 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(1,3-thiazol-5-yl)ethyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107335996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).