N-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine

C8H17F2NS — CID 102870088

IUPACN-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNC(C)C(F)F
InChIInChI=1S/C8H17F2NS/c1-7(8(9)10)11-5-3-4-6-12-2/h7-8,11H,3-6H2,1-2H3
InChIKeyHLOVPFRBFQIVQW-UHFFFAOYSA-N
MW197.29 g/mol
LogP2.37
Rot. Bonds7

About N-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine

N-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine (PubChem CID 102870088) has the molecular formula C8H17F2NS and a molecular weight of 197.29 g/mol. Its IUPAC name is N-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine
PubChem CID102870088
Molecular FormulaC8H17F2NS
Molecular Weight197.29 g/mol
Exact Mass197.10
IUPAC NameN-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine
SMILESCSCCCCNC(C)C(F)F
InChIInChI=1S/C8H17F2NS/c1-7(8(9)10)11-5-3-4-6-12-2/h7-8,11H,3-6H2,1-2H3
InChIKeyHLOVPFRBFQIVQW-UHFFFAOYSA-N
XLogP2.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine (CID 102870088) is N-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine is CSCCCCNC(C)C(F)F.
What is the InChIKey of N-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine?
The InChIKey is HLOVPFRBFQIVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F2NS/c1-7(8(9)10)11-5-3-4-6-12-2/h7-8,11H,3-6H2,1-2H3.
What are the key properties of N-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine?
N-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine has a molecular weight of 197.29 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-difluoropropan-2-yl)-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 102870088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).