1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine

C19H29FN2O — CID 95707891

IUPAC1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine
SMILESCC1(C)C[C@@H](CN2CCN(Cc3cccc(F)c3)CC2)CCO1
InChIInChI=1S/C19H29FN2O/c1-19(2)13-17(6-11-23-19)15-22-9-7-21(8-10-22)14-16-4-3-5-18(20)12-16/h3-5,12,17H,6-11,13-15H2,1-2H3/t17-/m0/s1
InChIKeyKWNZCMCQNFSQMJ-KRWDZBQOSA-N
MW320.45 g/mol
LogP3.15
Rot. Bonds4

About 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine

1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine (PubChem CID 95707891) has the molecular formula C19H29FN2O and a molecular weight of 320.45 g/mol. Its IUPAC name is 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine
PubChem CID95707891
Molecular FormulaC19H29FN2O
Molecular Weight320.45 g/mol
Exact Mass320.23
IUPAC Name1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine
SMILESCC1(C)C[C@@H](CN2CCN(Cc3cccc(F)c3)CC2)CCO1
InChIInChI=1S/C19H29FN2O/c1-19(2)13-17(6-11-23-19)15-22-9-7-21(8-10-22)14-16-4-3-5-18(20)12-16/h3-5,12,17H,6-11,13-15H2,1-2H3/t17-/m0/s1
InChIKeyKWNZCMCQNFSQMJ-KRWDZBQOSA-N
XLogP3.15
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,2-dimethyloxan-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 56916300
8-[(3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6466091
1-[(3-fluorophenyl)methyl]-4-(pyridin-4-ylmethyl)piperazine
CID 828709
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
2,2-dimethyl-4-[(3-methylphenyl)methyl]oxane
CID 90245552
[4-[[(4S)-2,2-dimethyloxan-4-yl]methyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 95718703
1-(cyclohex-3-en-1-ylmethyl)-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879924
1-benzyl-4-(2,2-dimethyloxan-4-yl)piperidine
CID 159650765
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
1-(1-benzylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine
CID 1361233
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 62593105
1-[(3-fluorophenyl)methyl]-4-(pyrazol-1-ylmethyl)piperidine
CID 90495312

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine (CID 95707891) is 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine is CC1(C)C[C@@H](CN2CCN(Cc3cccc(F)c3)CC2)CCO1.
What is the InChIKey of 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine?
The InChIKey is KWNZCMCQNFSQMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29FN2O/c1-19(2)13-17(6-11-23-19)15-22-9-7-21(8-10-22)14-16-4-3-5-18(20)12-16/h3-5,12,17H,6-11,13-15H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine?
1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine has a molecular weight of 320.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-2,2-dimethyloxan-4-yl]methyl]-4-[(3-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 95707891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).