2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine

C14H19F2NS — CID 64649448

IUPAC2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine
SMILESCNC1CCCCCC1Sc1cc(F)ccc1F
InChIInChI=1S/C14H19F2NS/c1-17-12-5-3-2-4-6-13(12)18-14-9-10(15)7-8-11(14)16/h7-9,12-13,17H,2-6H2,1H3
InChIKeyPROOTPAGDUIXPU-UHFFFAOYSA-N
MW271.38 g/mol
LogP3.98
Rot. Bonds3

About 2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine

2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine (PubChem CID 64649448) has the molecular formula C14H19F2NS and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine
PubChem CID64649448
Molecular FormulaC14H19F2NS
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine
SMILESCNC1CCCCCC1Sc1cc(F)ccc1F
InChIInChI=1S/C14H19F2NS/c1-17-12-5-3-2-4-6-13(12)18-14-9-10(15)7-8-11(14)16/h7-9,12-13,17H,2-6H2,1H3
InChIKeyPROOTPAGDUIXPU-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine?
The IUPAC name of 2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine (CID 64649448) is 2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine.
What is the SMILES notation for 2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine?
The canonical SMILES for 2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine is CNC1CCCCCC1Sc1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine?
The InChIKey is PROOTPAGDUIXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NS/c1-17-12-5-3-2-4-6-13(12)18-14-9-10(15)7-8-11(14)16/h7-9,12-13,17H,2-6H2,1H3.
What are the key properties of 2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine?
2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine has a molecular weight of 271.38 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)sulfanyl-N-methylcycloheptan-1-amine is sourced from PubChem (CID 64649448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).