4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine

C13H16FN3OS — CID 106035876

IUPAC4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine
SMILESCOc1cc(NCCc2csc(C)n2)c(N)cc1F
InChIInChI=1S/C13H16FN3OS/c1-8-17-9(7-19-8)3-4-16-12-6-13(18-2)10(14)5-11(12)15/h5-7,16H,3-4,15H2,1-2H3
InChIKeyRMIKXBSHJJUKFJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.84
Rot. Bonds5

About 4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine

4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine (PubChem CID 106035876) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine
PubChem CID106035876
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine
SMILESCOc1cc(NCCc2csc(C)n2)c(N)cc1F
InChIInChI=1S/C13H16FN3OS/c1-8-17-9(7-19-8)3-4-16-12-6-13(18-2)10(14)5-11(12)15/h5-7,16H,3-4,15H2,1-2H3
InChIKeyRMIKXBSHJJUKFJ-UHFFFAOYSA-N
XLogP2.84
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,4-diamine
CID 114139225
4-fluoro-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592421
1-N-[2-(3,5-difluorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63599783
4-fluoro-5-methoxy-1-N-(2-pyridin-4-ylethyl)benzene-1,2-diamine
CID 63597655
4-fluoro-5-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259828
5-methoxy-3-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,3-diamine
CID 106036185
3-amino-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzamide
CID 106035993
4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
CID 106840294
1-N-[2-(2,4-dichlorophenyl)ethyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63598163
6-methoxy-4-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidine-4,5-diamine
CID 113253638
4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
CID 63597658
1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 106036005

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine (CID 106035876) is 4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine is COc1cc(NCCc2csc(C)n2)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine?
The InChIKey is RMIKXBSHJJUKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-8-17-9(7-19-8)3-4-16-12-6-13(18-2)10(14)5-11(12)15/h5-7,16H,3-4,15H2,1-2H3.
What are the key properties of 4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine?
4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine has a molecular weight of 281.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 106035876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).