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

C12H14FN3OS — CID 63597658

IUPAC4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
SMILESCOc1cc(NCc2cnc(C)s2)c(N)cc1F
InChIInChI=1S/C12H14FN3OS/c1-7-15-5-8(18-7)6-16-11-4-12(17-2)9(13)3-10(11)14/h3-5,16H,6,14H2,1-2H3
InChIKeyXZKPGKIQMNZVRI-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.79
Rot. Bonds4

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

4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine (PubChem CID 63597658) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
PubChem CID63597658
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
SMILESCOc1cc(NCc2cnc(C)s2)c(N)cc1F
InChIInChI=1S/C12H14FN3OS/c1-7-15-5-8(18-7)6-16-11-4-12(17-2)9(13)3-10(11)14/h3-5,16H,6,14H2,1-2H3
InChIKeyXZKPGKIQMNZVRI-UHFFFAOYSA-N
XLogP2.79
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.79
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

4-fluoro-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-propan-2-yloxybenzene-1,2-diamine
CID 63592246
4-fluoro-5-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
CID 103590044
1-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 106369939
2-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 65246084
2,3,4-trifluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868744
1-(3-fluoro-4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 60777008
2-fluoro-4,5-dimethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 86839309
1-N-[(2,4-difluorophenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 63597669
4-amino-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 113444131
2-ethoxy-4-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868511
4-fluoro-5-methoxy-1-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzene-1,2-diamine
CID 106035876
5-fluoro-2-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941542

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine (CID 63597658) is 4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine is COc1cc(NCc2cnc(C)s2)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine?
The InChIKey is XZKPGKIQMNZVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-7-15-5-8(18-7)6-16-11-4-12(17-2)9(13)3-10(11)14/h3-5,16H,6,14H2,1-2H3.
What are the key properties of 4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine?
4-fluoro-5-methoxy-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine has a molecular weight of 267.33 g/mol, XLogP of 2.79, 4 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-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 63597658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).