2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine

C13H15F2N3S — CID 62532682

IUPAC2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine
SMILESCc1nc(C)c(C(C)Nc2c(N)ccc(F)c2F)s1
InChIInChI=1S/C13H15F2N3S/c1-6-13(19-8(3)17-6)7(2)18-12-10(16)5-4-9(14)11(12)15/h4-5,7,18H,16H2,1-3H3
InChIKeyVMNIKJSXQZXFEE-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.79
Rot. Bonds3

About 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine

2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine (PubChem CID 62532682) has the molecular formula C13H15F2N3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine
PubChem CID62532682
Molecular FormulaC13H15F2N3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine
SMILESCc1nc(C)c(C(C)Nc2c(N)ccc(F)c2F)s1
InChIInChI=1S/C13H15F2N3S/c1-6-13(19-8(3)17-6)7(2)18-12-10(16)5-4-9(14)11(12)15/h4-5,7,18H,16H2,1-3H3
InChIKeyVMNIKJSXQZXFEE-UHFFFAOYSA-N
XLogP3.79
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,3,5,6-tetrafluoroaniline
CID 107643595
4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-3,5-difluorobenzoic acid
CID 63185492
3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoroaniline
CID 63750612
2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63750614
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,4-difluoroaniline
CID 63751891
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-fluoro-2-methylaniline
CID 63752957
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,4,6-trimethylaniline
CID 63751752
3-amino-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluorobenzenesulfonamide
CID 61193213
5-amino-6-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]pyridine-2-carboxylic acid
CID 114405911
5-amino-6-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]pyridine-2-carboxamide
CID 114405909
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoropyrimidin-2-amine
CID 113286044
4-amino-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenesulfonamide
CID 82900229

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine?
The IUPAC name of 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine (CID 62532682) is 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine?
The canonical SMILES for 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine is Cc1nc(C)c(C(C)Nc2c(N)ccc(F)c2F)s1.
What is the InChIKey of 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine?
The InChIKey is VMNIKJSXQZXFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3S/c1-6-13(19-8(3)17-6)7(2)18-12-10(16)5-4-9(14)11(12)15/h4-5,7,18H,16H2,1-3H3.
What are the key properties of 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine?
2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine has a molecular weight of 283.35 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3,4-difluorobenzene-1,2-diamine is sourced from PubChem (CID 62532682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).