N-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C14H14BrF3N2S — CID 106782999

IUPACN-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C14H14BrF3N2S/c1-2-7-19-12(9-3-5-10(15)6-4-9)11-8-20-13(21-11)14(16,17)18/h3-6,8,12,19H,2,7H2,1H3
InChIKeyQWDXPLYWCSXTNV-UHFFFAOYSA-N
MW379.25 g/mol
LogP5.01
Rot. Bonds5

About N-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 106782999) has the molecular formula C14H14BrF3N2S and a molecular weight of 379.25 g/mol. Its IUPAC name is N-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID106782999
Molecular FormulaC14H14BrF3N2S
Molecular Weight379.25 g/mol
Exact Mass378.00
IUPAC NameN-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)cc1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C14H14BrF3N2S/c1-2-7-19-12(9-3-5-10(15)6-4-9)11-8-20-13(21-11)14(16,17)18/h3-6,8,12,19H,2,7H2,1H3
InChIKeyQWDXPLYWCSXTNV-UHFFFAOYSA-N
XLogP5.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.25
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 106782999) is N-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNC(c1ccc(Br)cc1)c1cnc(C(F)(F)F)s1.
What is the InChIKey of N-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is QWDXPLYWCSXTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2S/c1-2-7-19-12(9-3-5-10(15)6-4-9)11-8-20-13(21-11)14(16,17)18/h3-6,8,12,19H,2,7H2,1H3.
What are the key properties of N-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 379.25 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 106782999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).