1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine

C9H13F2NS — CID 102869772

IUPAC1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine
SMILESCc1cscc1CNC(C)C(F)F
InChIInChI=1S/C9H13F2NS/c1-6-4-13-5-8(6)3-12-7(2)9(10)11/h4-5,7,9,12H,3H2,1-2H3
InChIKeyPRLVMFGURTUWRB-UHFFFAOYSA-N
MW205.27 g/mol
LogP2.80
Rot. Bonds4

About 1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine

1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine (PubChem CID 102869772) has the molecular formula C9H13F2NS and a molecular weight of 205.27 g/mol. Its IUPAC name is 1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine
PubChem CID102869772
Molecular FormulaC9H13F2NS
Molecular Weight205.27 g/mol
Exact Mass205.07
IUPAC Name1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine
SMILESCc1cscc1CNC(C)C(F)F
InChIInChI=1S/C9H13F2NS/c1-6-4-13-5-8(6)3-12-7(2)9(10)11/h4-5,7,9,12H,3H2,1-2H3
InChIKeyPRLVMFGURTUWRB-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine?
The IUPAC name of 1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine (CID 102869772) is 1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine.
What is the SMILES notation for 1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine?
The canonical SMILES for 1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine is Cc1cscc1CNC(C)C(F)F.
What is the InChIKey of 1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine?
The InChIKey is PRLVMFGURTUWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NS/c1-6-4-13-5-8(6)3-12-7(2)9(10)11/h4-5,7,9,12H,3H2,1-2H3.
What are the key properties of 1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine?
1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine has a molecular weight of 205.27 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[(4-methylthiophen-3-yl)methyl]propan-2-amine is sourced from PubChem (CID 102869772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).