1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine

C21H25ClF2N2 — CID 22359445

IUPAC1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2cccc(C(F)CCc3ccc(Cl)cc3CF)c2)CC1
InChIInChI=1S/C21H25ClF2N2/c1-25-9-11-26(12-10-25)20-4-2-3-17(14-20)21(24)8-6-16-5-7-19(22)13-18(16)15-23/h2-5,7,13-14,21H,6,8-12,15H2,1H3
InChIKeyKGYRYYLNIHRHMC-UHFFFAOYSA-N
MW378.89 g/mol
LogP5.20
Rot. Bonds6

About 1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine

1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine (PubChem CID 22359445) has the molecular formula C21H25ClF2N2 and a molecular weight of 378.89 g/mol. Its IUPAC name is 1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine
PubChem CID22359445
Molecular FormulaC21H25ClF2N2
Molecular Weight378.89 g/mol
Exact Mass378.17
IUPAC Name1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine
SMILESCN1CCN(c2cccc(C(F)CCc3ccc(Cl)cc3CF)c2)CC1
InChIInChI=1S/C21H25ClF2N2/c1-25-9-11-26(12-10-25)20-4-2-3-17(14-20)21(24)8-6-16-5-7-19(22)13-18(16)15-23/h2-5,7,13-14,21H,6,8-12,15H2,1H3
InChIKeyKGYRYYLNIHRHMC-UHFFFAOYSA-N
XLogP5.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.89
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine?
The IUPAC name of 1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine (CID 22359445) is 1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine is CN1CCN(c2cccc(C(F)CCc3ccc(Cl)cc3CF)c2)CC1.
What is the InChIKey of 1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine?
The InChIKey is KGYRYYLNIHRHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF2N2/c1-25-9-11-26(12-10-25)20-4-2-3-17(14-20)21(24)8-6-16-5-7-19(22)13-18(16)15-23/h2-5,7,13-14,21H,6,8-12,15H2,1H3.
What are the key properties of 1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine?
1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine has a molecular weight of 378.89 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[4-chloro-2-(fluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-methylpiperazine is sourced from PubChem (CID 22359445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).