1-[3-[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine

C22H25ClF4N2 — CID 22359425

IUPAC1-[3-[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine
SMILESCCN1CCN(c2cccc(C(F)CCc3ccc(Cl)cc3C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25ClF4N2/c1-2-28-10-12-29(13-11-28)19-5-3-4-17(14-19)21(24)9-7-16-6-8-18(23)15-20(16)22(25,26)27/h3-6,8,14-15,21H,2,7,9-13H2,1H3
InChIKeyYPXAQUQARQQMRG-UHFFFAOYSA-N
MW428.90 g/mol
LogP6.14
Rot. Bonds6

About 1-[3-[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine

1-[3-[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine (PubChem CID 22359425) has the molecular formula C22H25ClF4N2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 1-[3-[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[3-[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine
PubChem CID22359425
Molecular FormulaC22H25ClF4N2
Molecular Weight428.90 g/mol
Exact Mass428.16
IUPAC Name1-[3-[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine
SMILESCCN1CCN(c2cccc(C(F)CCc3ccc(Cl)cc3C(F)(F)F)c2)CC1
InChIInChI=1S/C22H25ClF4N2/c1-2-28-10-12-29(13-11-28)19-5-3-4-17(14-19)21(24)9-7-16-6-8-18(23)15-20(16)22(25,26)27/h3-6,8,14-15,21H,2,7,9-13H2,1H3
InChIKeyYPXAQUQARQQMRG-UHFFFAOYSA-N
XLogP6.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 56.14
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-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine?
The IUPAC name of 1-[3-[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine (CID 22359425) is 1-[3-[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[3-[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine?
The canonical SMILES for 1-[3-[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine is CCN1CCN(c2cccc(C(F)CCc3ccc(Cl)cc3C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[3-[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine?
The InChIKey is YPXAQUQARQQMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF4N2/c1-2-28-10-12-29(13-11-28)19-5-3-4-17(14-19)21(24)9-7-16-6-8-18(23)15-20(16)22(25,26)27/h3-6,8,14-15,21H,2,7,9-13H2,1H3.
What are the key properties of 1-[3-[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine?
1-[3-[3-[4-chloro-2-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine has a molecular weight of 428.90 g/mol, XLogP of 6.14, 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-(trifluoromethyl)phenyl]-1-fluoropropyl]phenyl]-4-ethylpiperazine is sourced from PubChem (CID 22359425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).