[4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine

C17H25F2NS — CID 43529899

IUPAC[4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(Sc2ccc(F)cc2F)C1
InChIInChI=1S/C17H25F2NS/c1-17(2,3)12-5-4-11(10-20)16(8-12)21-15-7-6-13(18)9-14(15)19/h6-7,9,11-12,16H,4-5,8,10,20H2,1-3H3
InChIKeyUVNIPAYGXMKJBU-UHFFFAOYSA-N
MW313.46 g/mol
LogP4.85
Rot. Bonds3

About [4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine

[4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine (PubChem CID 43529899) has the molecular formula C17H25F2NS and a molecular weight of 313.46 g/mol. Its IUPAC name is [4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine
PubChem CID43529899
Molecular FormulaC17H25F2NS
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name[4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(Sc2ccc(F)cc2F)C1
InChIInChI=1S/C17H25F2NS/c1-17(2,3)12-5-4-11(10-20)16(8-12)21-15-7-6-13(18)9-14(15)19/h6-7,9,11-12,16H,4-5,8,10,20H2,1-3H3
InChIKeyUVNIPAYGXMKJBU-UHFFFAOYSA-N
XLogP4.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine?
The IUPAC name of [4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine (CID 43529899) is [4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine.
What is the SMILES notation for [4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine?
The canonical SMILES for [4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine is CC(C)(C)C1CCC(CN)C(Sc2ccc(F)cc2F)C1.
What is the InChIKey of [4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine?
The InChIKey is UVNIPAYGXMKJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2NS/c1-17(2,3)12-5-4-11(10-20)16(8-12)21-15-7-6-13(18)9-14(15)19/h6-7,9,11-12,16H,4-5,8,10,20H2,1-3H3.
What are the key properties of [4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine?
[4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine has a molecular weight of 313.46 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(2,4-difluorophenyl)sulfanylcyclohexyl]methanamine is sourced from PubChem (CID 43529899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).