N-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine

C16H18F2N2S — CID 115527578

IUPACN-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine
SMILESCc1nc(C(NC2CC2)c2cccc(C(F)F)c2)sc1C
InChIInChI=1S/C16H18F2N2S/c1-9-10(2)21-16(19-9)14(20-13-6-7-13)11-4-3-5-12(8-11)15(17)18/h3-5,8,13-15,20H,6-7H2,1-2H3
InChIKeyNOKUGSJKLACGEG-UHFFFAOYSA-N
MW308.40 g/mol
LogP4.54
Rot. Bonds5

About N-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine

N-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine (PubChem CID 115527578) has the molecular formula C16H18F2N2S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine
PubChem CID115527578
Molecular FormulaC16H18F2N2S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine
SMILESCc1nc(C(NC2CC2)c2cccc(C(F)F)c2)sc1C
InChIInChI=1S/C16H18F2N2S/c1-9-10(2)21-16(19-9)14(20-13-6-7-13)11-4-3-5-12(8-11)15(17)18/h3-5,8,13-15,20H,6-7H2,1-2H3
InChIKeyNOKUGSJKLACGEG-UHFFFAOYSA-N
XLogP4.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine?
The IUPAC name of N-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine (CID 115527578) is N-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine is Cc1nc(C(NC2CC2)c2cccc(C(F)F)c2)sc1C.
What is the InChIKey of N-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine?
The InChIKey is NOKUGSJKLACGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2S/c1-9-10(2)21-16(19-9)14(20-13-6-7-13)11-4-3-5-12(8-11)15(17)18/h3-5,8,13-15,20H,6-7H2,1-2H3.
What are the key properties of N-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine?
N-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine has a molecular weight of 308.40 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)phenyl]-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopropanamine is sourced from PubChem (CID 115527578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).