1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine

C20H32F2N2 — CID 176933847

IUPAC1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine
SMILESCCCCN1CCN(c2ccc(C(C)CC)c(C(C)(F)F)c2)CC1
InChIInChI=1S/C20H32F2N2/c1-5-7-10-23-11-13-24(14-12-23)17-8-9-18(16(3)6-2)19(15-17)20(4,21)22/h8-9,15-16H,5-7,10-14H2,1-4H3
InChIKeyCBGXAEHWKWKJOD-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.23
Rot. Bonds7

About 1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine

1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine (PubChem CID 176933847) has the molecular formula C20H32F2N2 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine.

Molecular Properties

Compound Name1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine
PubChem CID176933847
Molecular FormulaC20H32F2N2
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine
SMILESCCCCN1CCN(c2ccc(C(C)CC)c(C(C)(F)F)c2)CC1
InChIInChI=1S/C20H32F2N2/c1-5-7-10-23-11-13-24(14-12-23)17-8-9-18(16(3)6-2)19(15-17)20(4,21)22/h8-9,15-16H,5-7,10-14H2,1-4H3
InChIKeyCBGXAEHWKWKJOD-UHFFFAOYSA-N
XLogP5.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-butyl-4-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperazine;ethane
CID 176934535
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
1-pentyl-4-[4-(trifluoromethoxy)phenyl]piperazine
CID 90698540
1-(3-methoxy-4-propan-2-ylphenyl)-4-propylpiperazine
CID 176934846
N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline
CID 134589793
4-(4-hexylpiperazin-1-yl)benzoic acid
CID 167523734
2-[1-(ethylamino)ethyl]-5-(4-propylpiperazin-1-yl)phenol
CID 79590215
1-butyl-4-[2-(4-tert-butylcyclohexyl)-5-pyrrolidin-1-ylphenyl]piperazine;hydrochloride
CID 23141815
[4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]azanide
CID 158330325
4-butyl-1-[4-propan-2-yl-3-(trifluoromethoxy)phenyl]piperidine;ethane
CID 176935007
2-[4-[4-acetyl-3-(trifluoromethyl)phenyl]piperazin-1-yl]-1-(4-hexan-2-ylpiperazin-1-yl)ethanone
CID 143404029
1-[3-(4-tert-butylcyclohexyl)-4-(4-butylpiperazin-1-yl)phenyl]piperidin-4-one
CID 58767818

Frequently Asked Questions

What is the IUPAC name of 1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine?
The IUPAC name of 1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine (CID 176933847) is 1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine.
What is the SMILES notation for 1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine?
The canonical SMILES for 1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine is CCCCN1CCN(c2ccc(C(C)CC)c(C(C)(F)F)c2)CC1.
What is the InChIKey of 1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine?
The InChIKey is CBGXAEHWKWKJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2N2/c1-5-7-10-23-11-13-24(14-12-23)17-8-9-18(16(3)6-2)19(15-17)20(4,21)22/h8-9,15-16H,5-7,10-14H2,1-4H3.
What are the key properties of 1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine?
1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine has a molecular weight of 338.49 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-butan-2-yl-3-(1,1-difluoroethyl)phenyl]-4-butylpiperazine is sourced from PubChem (CID 176933847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).