N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine

C13H13F2N3O2S — CID 106039505

IUPACN-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
SMILESCc1nc(CCNCc2cc([N+](=O)[O-])c(F)cc2F)cs1
InChIInChI=1S/C13H13F2N3O2S/c1-8-17-10(7-21-8)2-3-16-6-9-4-13(18(19)20)12(15)5-11(9)14/h4-5,7,16H,2-3,6H2,1H3
InChIKeyINIAFGLJGKLYLQ-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.97
Rot. Bonds6

About N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine

N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine (PubChem CID 106039505) has the molecular formula C13H13F2N3O2S and a molecular weight of 313.33 g/mol. Its IUPAC name is N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
PubChem CID106039505
Molecular FormulaC13H13F2N3O2S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
SMILESCc1nc(CCNCc2cc([N+](=O)[O-])c(F)cc2F)cs1
InChIInChI=1S/C13H13F2N3O2S/c1-8-17-10(7-21-8)2-3-16-6-9-4-13(18(19)20)12(15)5-11(9)14/h4-5,7,16H,2-3,6H2,1H3
InChIKeyINIAFGLJGKLYLQ-UHFFFAOYSA-N
XLogP2.97
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61283007
N-[(4-chloro-2-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 102609539
N-[(2-chloro-6-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 106045010
N-[(2-fluoro-4-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 106045046
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103004862
N-[(2-bromo-3-fluorophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 114140284
2,3,4-trifluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-5-nitrobenzamide
CID 110312775
4-(2,4-difluoro-5-nitrophenyl)-2-methyl-1,3-thiazole
CID 10988876
N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115517478
4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid
CID 54920866
4-[2-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]-1,3-thiazol-2-amine
CID 65485633
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615391

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine (CID 106039505) is N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine is Cc1nc(CCNCc2cc([N+](=O)[O-])c(F)cc2F)cs1.
What is the InChIKey of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The InChIKey is INIAFGLJGKLYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2S/c1-8-17-10(7-21-8)2-3-16-6-9-4-13(18(19)20)12(15)5-11(9)14/h4-5,7,16H,2-3,6H2,1H3.
What are the key properties of N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine has a molecular weight of 313.33 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 106039505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).