1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine

C13H18ClFN2 — CID 114860278

IUPAC1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine
SMILESCCC1CN(Cc2ccc(Cl)cc2F)CCN1
InChIInChI=1S/C13H18ClFN2/c1-2-12-9-17(6-5-16-12)8-10-3-4-11(14)7-13(10)15/h3-4,7,12,16H,2,5-6,8-9H2,1H3
InChIKeyVXEAKQHLADPKNA-UHFFFAOYSA-N
MW256.75 g/mol
LogP2.66
Rot. Bonds3

About 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine

1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine (PubChem CID 114860278) has the molecular formula C13H18ClFN2 and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine
PubChem CID114860278
Molecular FormulaC13H18ClFN2
Molecular Weight256.75 g/mol
Exact Mass256.11
IUPAC Name1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine
SMILESCCC1CN(Cc2ccc(Cl)cc2F)CCN1
InChIInChI=1S/C13H18ClFN2/c1-2-12-9-17(6-5-16-12)8-10-3-4-11(14)7-13(10)15/h3-4,7,12,16H,2,5-6,8-9H2,1H3
InChIKeyVXEAKQHLADPKNA-UHFFFAOYSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-dichlorophenyl)methyl]-3-ethylpiperazine
CID 65317407
3-butan-2-yl-1-[(4-chloro-2-fluorophenyl)methyl]piperazine
CID 114860303
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 96916148
1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
CID 114849233
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylpiperidin-3-ol
CID 105357465
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
1-[(4-chloro-2-fluorophenyl)methyl]-3,3-diethylpiperazine
CID 114860293
1-[(4-chloro-3-fluorophenyl)methyl]-3-ethyl-1,4-diazepane
CID 107888718
(3R)-1-[(2,3-dichloro-4-fluorophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120845594
(3S)-1-[(5-chloro-2-methyl-3-nitrophenyl)methyl]-3-ethylpiperazine
CID 118550155
3-ethyl-1-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 64870904
3-[(4-chloro-2-fluorophenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120841985

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine (CID 114860278) is 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine is CCC1CN(Cc2ccc(Cl)cc2F)CCN1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine?
The InChIKey is VXEAKQHLADPKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2/c1-2-12-9-17(6-5-16-12)8-10-3-4-11(14)7-13(10)15/h3-4,7,12,16H,2,5-6,8-9H2,1H3.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine?
1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine has a molecular weight of 256.75 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)methyl]-3-ethylpiperazine is sourced from PubChem (CID 114860278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).