(3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine

C14H21FN2 — CID 120845888

IUPAC(3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine
SMILESCCc1cccc(F)c1CN1CCN[C@@H](C)C1
InChIInChI=1S/C14H21FN2/c1-3-12-5-4-6-14(15)13(12)10-17-8-7-16-11(2)9-17/h4-6,11,16H,3,7-10H2,1-2H3/t11-/m0/s1
InChIKeyOROQTJRHFMTFJW-NSHDSACASA-N
MW236.33 g/mol
LogP2.18
Rot. Bonds3

About (3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine

(3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine (PubChem CID 120845888) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is (3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine
PubChem CID120845888
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name(3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine
SMILESCCc1cccc(F)c1CN1CCN[C@@H](C)C1
InChIInChI=1S/C14H21FN2/c1-3-12-5-4-6-14(15)13(12)10-17-8-7-16-11(2)9-17/h4-6,11,16H,3,7-10H2,1-2H3/t11-/m0/s1
InChIKeyOROQTJRHFMTFJW-NSHDSACASA-N
XLogP2.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120845639
(3R)-1-[(3-fluoro-2-methoxyphenyl)methyl]-3-methylpiperazine
CID 167713386
1-[(2-fluoro-3-methylphenyl)methyl]-3-methylpiperazine
CID 83811096
(3S)-1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120836422
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
1-[(2-ethyl-6-fluorophenyl)methyl]piperidin-4-amine
CID 120834571
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 83811098
1-[1-[(2-ethyl-6-fluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120838596
(3R)-1-[(2,3-dimethylphenyl)methyl]-3-methylpiperazine
CID 96906172
(3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120845594
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 96916148
1-[1-[(2-ethyl-6-fluorophenyl)methyl]piperidin-4-yl]ethanamine
CID 120838232

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine?
The IUPAC name of (3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine (CID 120845888) is (3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine.
What is the SMILES notation for (3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine?
The canonical SMILES for (3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine is CCc1cccc(F)c1CN1CCN[C@@H](C)C1.
What is the InChIKey of (3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine?
The InChIKey is OROQTJRHFMTFJW-NSHDSACASA-N. The full InChI is InChI=1S/C14H21FN2/c1-3-12-5-4-6-14(15)13(12)10-17-8-7-16-11(2)9-17/h4-6,11,16H,3,7-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine?
(3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine has a molecular weight of 236.33 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine is sourced from PubChem (CID 120845888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).