(3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine

C15H21F2NO3 — CID 97140770

IUPAC(3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine
SMILESCOc1cccc(CN2CCC[C@H](OC)C2)c1OC(F)F
InChIInChI=1S/C15H21F2NO3/c1-19-12-6-4-8-18(10-12)9-11-5-3-7-13(20-2)14(11)21-15(16)17/h3,5,7,12,15H,4,6,8-10H2,1-2H3/t12-/m0/s1
InChIKeyGEXYKBSOOFSRLR-LBPRGKRZSA-N
MW301.33 g/mol
LogP2.91
Rot. Bonds6

About (3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine

(3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine (PubChem CID 97140770) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is (3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine.

Molecular Properties

Compound Name(3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine
PubChem CID97140770
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name(3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine
SMILESCOc1cccc(CN2CCC[C@H](OC)C2)c1OC(F)F
InChIInChI=1S/C15H21F2NO3/c1-19-12-6-4-8-18(10-12)9-11-5-3-7-13(20-2)14(11)21-15(16)17/h3,5,7,12,15H,4,6,8-10H2,1-2H3/t12-/m0/s1
InChIKeyGEXYKBSOOFSRLR-LBPRGKRZSA-N
XLogP2.91
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine?
The IUPAC name of (3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine (CID 97140770) is (3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine.
What is the SMILES notation for (3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine?
The canonical SMILES for (3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine is COc1cccc(CN2CCC[C@H](OC)C2)c1OC(F)F.
What is the InChIKey of (3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine?
The InChIKey is GEXYKBSOOFSRLR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-19-12-6-4-8-18(10-12)9-11-5-3-7-13(20-2)14(11)21-15(16)17/h3,5,7,12,15H,4,6,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine?
(3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine has a molecular weight of 301.33 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine is sourced from PubChem (CID 97140770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).