N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine

C9H13F2NS — CID 114749097

IUPACN-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine
SMILESCc1scc(CNCC(F)F)c1C
InChIInChI=1S/C9H13F2NS/c1-6-7(2)13-5-8(6)3-12-4-9(10)11/h5,9,12H,3-4H2,1-2H3
InChIKeyVQCSJWOTADHMFV-UHFFFAOYSA-N
MW205.27 g/mol
LogP2.72
Rot. Bonds4

About N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine

N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine (PubChem CID 114749097) has the molecular formula C9H13F2NS and a molecular weight of 205.27 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine
PubChem CID114749097
Molecular FormulaC9H13F2NS
Molecular Weight205.27 g/mol
Exact Mass205.07
IUPAC NameN-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine
SMILESCc1scc(CNCC(F)F)c1C
InChIInChI=1S/C9H13F2NS/c1-6-7(2)13-5-8(6)3-12-4-9(10)11/h5,9,12H,3-4H2,1-2H3
InChIKeyVQCSJWOTADHMFV-UHFFFAOYSA-N
XLogP2.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.27
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine?
The IUPAC name of N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine (CID 114749097) is N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine is Cc1scc(CNCC(F)F)c1C.
What is the InChIKey of N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine?
The InChIKey is VQCSJWOTADHMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NS/c1-6-7(2)13-5-8(6)3-12-4-9(10)11/h5,9,12H,3-4H2,1-2H3.
What are the key properties of N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine?
N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine has a molecular weight of 205.27 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-3-yl)methyl]-2,2-difluoroethanamine is sourced from PubChem (CID 114749097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).