N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine

C10H15BrF2N2S — CID 107487546

IUPACN-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine
SMILESCc1nc(CN(CCBr)CC(F)F)sc1C
InChIInChI=1S/C10H15BrF2N2S/c1-7-8(2)16-10(14-7)6-15(4-3-11)5-9(12)13/h9H,3-6H2,1-2H3
InChIKeyYXJLPMJWNNKNMG-UHFFFAOYSA-N
MW313.21 g/mol
LogP3.22
Rot. Bonds6

About N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine

N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine (PubChem CID 107487546) has the molecular formula C10H15BrF2N2S and a molecular weight of 313.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine
PubChem CID107487546
Molecular FormulaC10H15BrF2N2S
Molecular Weight313.21 g/mol
Exact Mass312.01
IUPAC NameN-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine
SMILESCc1nc(CN(CCBr)CC(F)F)sc1C
InChIInChI=1S/C10H15BrF2N2S/c1-7-8(2)16-10(14-7)6-15(4-3-11)5-9(12)13/h9H,3-6H2,1-2H3
InChIKeyYXJLPMJWNNKNMG-UHFFFAOYSA-N
XLogP3.22
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine (CID 107487546) is N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine is Cc1nc(CN(CCBr)CC(F)F)sc1C.
What is the InChIKey of N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine?
The InChIKey is YXJLPMJWNNKNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrF2N2S/c1-7-8(2)16-10(14-7)6-15(4-3-11)5-9(12)13/h9H,3-6H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine?
N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine has a molecular weight of 313.21 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 107487546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).