(2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine

C19H28F2N2OS — CID 130336294

IUPAC(2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine
SMILESCSN[C@H]1CCCN[C@H]1COC1CCC(c2c(F)cccc2F)CC1
InChIInChI=1S/C19H28F2N2OS/c1-25-23-17-6-3-11-22-18(17)12-24-14-9-7-13(8-10-14)19-15(20)4-2-5-16(19)21/h2,4-5,13-14,17-18,22-23H,3,6-12H2,1H3/t13?,14?,17-,18-/m0/s1
InChIKeyUUCPPSJOZOJBBZ-GNNGFNCTSA-N
MW370.51 g/mol
LogP4.00
Rot. Bonds6

About (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine

(2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine (PubChem CID 130336294) has the molecular formula C19H28F2N2OS and a molecular weight of 370.51 g/mol. Its IUPAC name is (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine
PubChem CID130336294
Molecular FormulaC19H28F2N2OS
Molecular Weight370.51 g/mol
Exact Mass370.19
IUPAC Name(2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine
SMILESCSN[C@H]1CCCN[C@H]1COC1CCC(c2c(F)cccc2F)CC1
InChIInChI=1S/C19H28F2N2OS/c1-25-23-17-6-3-11-22-18(17)12-24-14-9-7-13(8-10-14)19-15(20)4-2-5-16(19)21/h2,4-5,13-14,17-18,22-23H,3,6-12H2,1H3/t13?,14?,17-,18-/m0/s1
InChIKeyUUCPPSJOZOJBBZ-GNNGFNCTSA-N
XLogP4.00
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine?
The IUPAC name of (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine (CID 130336294) is (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine.
What is the SMILES notation for (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine?
The canonical SMILES for (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine is CSN[C@H]1CCCN[C@H]1COC1CCC(c2c(F)cccc2F)CC1.
What is the InChIKey of (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine?
The InChIKey is UUCPPSJOZOJBBZ-GNNGFNCTSA-N. The full InChI is InChI=1S/C19H28F2N2OS/c1-25-23-17-6-3-11-22-18(17)12-24-14-9-7-13(8-10-14)19-15(20)4-2-5-16(19)21/h2,4-5,13-14,17-18,22-23H,3,6-12H2,1H3/t13?,14?,17-,18-/m0/s1.
What are the key properties of (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine?
(2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine has a molecular weight of 370.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-3-amine is sourced from PubChem (CID 130336294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).