N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine

C13H13BrF2N2S — CID 106942877

IUPACN-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1cncs1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H13BrF2N2S/c1-2-5-18-13(10-6-17-7-19-10)11-9(15)4-3-8(14)12(11)16/h3-4,6-7,13,18H,2,5H2,1H3
InChIKeyVRPXGTVRGKNYRA-UHFFFAOYSA-N
MW347.23 g/mol
LogP4.27
Rot. Bonds5

About N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine

N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine (PubChem CID 106942877) has the molecular formula C13H13BrF2N2S and a molecular weight of 347.23 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine
PubChem CID106942877
Molecular FormulaC13H13BrF2N2S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1cncs1)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H13BrF2N2S/c1-2-5-18-13(10-6-17-7-19-10)11-9(15)4-3-8(14)12(11)16/h3-4,6-7,13,18H,2,5H2,1H3
InChIKeyVRPXGTVRGKNYRA-UHFFFAOYSA-N
XLogP4.27
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-bromo-2,6-difluorophenyl)-1-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 106268147
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106944791
N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 106942976
N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
CID 106944775
N-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine
CID 106944961
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
CID 106944472
1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
CID 106942793
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 106945020
N-[(3-bromo-2,6-difluorophenyl)-(5-methylthiophen-2-yl)methyl]ethanamine
CID 106944922
N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine
CID 82802947
1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine
CID 106942928
N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine
CID 106942807

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine (CID 106942877) is N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine is CCCNC(c1cncs1)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine?
The InChIKey is VRPXGTVRGKNYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2S/c1-2-5-18-13(10-6-17-7-19-10)11-9(15)4-3-8(14)12(11)16/h3-4,6-7,13,18H,2,5H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine?
N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine has a molecular weight of 347.23 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 106942877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).