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

C13H13ClF3N3S — CID 106786090

IUPACN-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1cnc(C(F)(F)F)s1)c1ccncc1Cl
InChIInChI=1S/C13H13ClF3N3S/c1-2-4-19-11(8-3-5-18-6-9(8)14)10-7-20-12(21-10)13(15,16)17/h3,5-7,11,19H,2,4H2,1H3
InChIKeyKSEPQWVQCSAYAV-UHFFFAOYSA-N
MW335.78 g/mol
LogP4.30
Rot. Bonds5

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

N-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 106786090) has the molecular formula C13H13ClF3N3S and a molecular weight of 335.78 g/mol. Its IUPAC name is N-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID106786090
Molecular FormulaC13H13ClF3N3S
Molecular Weight335.78 g/mol
Exact Mass335.05
IUPAC NameN-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1cnc(C(F)(F)F)s1)c1ccncc1Cl
InChIInChI=1S/C13H13ClF3N3S/c1-2-4-19-11(8-3-5-18-6-9(8)14)10-7-20-12(21-10)13(15,16)17/h3,5-7,11,19H,2,4H2,1H3
InChIKeyKSEPQWVQCSAYAV-UHFFFAOYSA-N
XLogP4.30
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 106786090) is N-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNC(c1cnc(C(F)(F)F)s1)c1ccncc1Cl.
What is the InChIKey of N-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is KSEPQWVQCSAYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3S/c1-2-4-19-11(8-3-5-18-6-9(8)14)10-7-20-12(21-10)13(15,16)17/h3,5-7,11,19H,2,4H2,1H3.
What are the key properties of N-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 335.78 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 106786090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).