3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane

C19H27ClF4N2O — CID 143607281

IUPAC3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane
SMILESCC.CC(=O)C(CN1CCN(C(C)C(F)(F)F)CC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H21ClF4N2O.C2H6/c1-11(25)14(13-3-4-15(18)16(19)9-13)10-23-5-7-24(8-6-23)12(2)17(20,21)22;1-2/h3-4,9,12,14H,5-8,10H2,1-2H3;1-2H3
InChIKeyUDIVGKJOPMAHBH-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.75
Rot. Bonds5

About 3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane

3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane (PubChem CID 143607281) has the molecular formula C19H27ClF4N2O and a molecular weight of 410.88 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane
PubChem CID143607281
Molecular FormulaC19H27ClF4N2O
Molecular Weight410.88 g/mol
Exact Mass410.17
IUPAC Name3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane
SMILESCC.CC(=O)C(CN1CCN(C(C)C(F)(F)F)CC1)c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H21ClF4N2O.C2H6/c1-11(25)14(13-3-4-15(18)16(19)9-13)10-23-5-7-24(8-6-23)12(2)17(20,21)22;1-2/h3-4,9,12,14H,5-8,10H2,1-2H3;1-2H3
InChIKeyUDIVGKJOPMAHBH-UHFFFAOYSA-N
XLogP4.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one
CID 77228787
1-[(2S)-2-(4-chloro-3-fluorophenyl)-4-methyl-3-methylidenepentyl]-4-propan-2-ylpiperazine
CID 66767092
3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
CID 77427140
(2S)-2-(4-chloro-3-fluorophenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 67518904
5-amino-3-(4-chloro-3-fluorophenyl)hexan-2-one
CID 143606857
3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane
CID 143606919
4-(1-aminocyclopropyl)-3-(4-chloro-3-fluorophenyl)butan-2-one;ethane
CID 143606824
(3R)-3-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(4-hydroxypiperidin-1-yl)butan-2-one
CID 66767612
3-(4-chloro-3-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 66767599
(3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one
CID 71123868
(2R)-2-(4-chloro-3-fluorophenyl)-3-(4-hydroxypiperidin-1-yl)propanamide
CID 67518942
2-[3-fluoro-4-(trifluoromethyl)phenyl]-3-(4-propan-2-ylpiperazin-1-yl)propanamide
CID 77305875

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane (CID 143607281) is 3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane is CC.CC(=O)C(CN1CCN(C(C)C(F)(F)F)CC1)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane?
The InChIKey is UDIVGKJOPMAHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF4N2O.C2H6/c1-11(25)14(13-3-4-15(18)16(19)9-13)10-23-5-7-24(8-6-23)12(2)17(20,21)22;1-2/h3-4,9,12,14H,5-8,10H2,1-2H3;1-2H3.
What are the key properties of 3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane?
3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane has a molecular weight of 410.88 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-4-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]butan-2-one;ethane is sourced from PubChem (CID 143607281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).