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

C12H13F2N3S — CID 112751823

IUPAC4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
SMILESCc1ncsc1CN(C)c1cc(F)c(F)cc1N
InChIInChI=1S/C12H13F2N3S/c1-7-12(18-6-16-7)5-17(2)11-4-9(14)8(13)3-10(11)15/h3-4,6H,5,15H2,1-2H3
InChIKeyCKKMAQQDVZZSKF-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.95
Rot. Bonds3

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

4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine (PubChem CID 112751823) has the molecular formula C12H13F2N3S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
PubChem CID112751823
Molecular FormulaC12H13F2N3S
Molecular Weight269.32 g/mol
Exact Mass269.08
IUPAC Name4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
SMILESCc1ncsc1CN(C)c1cc(F)c(F)cc1N
InChIInChI=1S/C12H13F2N3S/c1-7-12(18-6-16-7)5-17(2)11-4-9(14)8(13)3-10(11)15/h3-4,6H,5,15H2,1-2H3
InChIKeyCKKMAQQDVZZSKF-UHFFFAOYSA-N
XLogP2.95
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenesulfonamide
CID 82900255
4-(aminomethyl)-2,6-difluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 63837489
3-N-methyl-3-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-2,3-diamine
CID 104540410
4-amino-N,N-dimethyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzamide
CID 63841906
2-(2-aminobutyl)-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 63840153
3-amino-4-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63842225
4-(aminomethyl)-3-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 115366884
5-fluoro-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzonitrile
CID 63836383
2-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[(propan-2-ylamino)methyl]aniline
CID 63838219
3-N-methyl-3-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,3-diamine
CID 63842762
2-fluoro-6-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzoic acid
CID 79512320
5-amino-2,4-difluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63843262

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine (CID 112751823) is 4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine is Cc1ncsc1CN(C)c1cc(F)c(F)cc1N.
What is the InChIKey of 4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine?
The InChIKey is CKKMAQQDVZZSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3S/c1-7-12(18-6-16-7)5-17(2)11-4-9(14)8(13)3-10(11)15/h3-4,6H,5,15H2,1-2H3.
What are the key properties of 4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine?
4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine has a molecular weight of 269.32 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 112751823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).