2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite

C24H31F4N3O — CID 143629095

IUPAC2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite
SMILESCc1ccccc1N(CCCN1CCN(CCOF)CC1)c1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C24H31F4N3O/c1-19-6-3-4-7-22(19)31(23-18-21(24(25,26)27)9-8-20(23)2)11-5-10-29-12-14-30(15-13-29)16-17-32-28/h3-4,6-9,18H,5,10-17H2,1-2H3
InChIKeyTVDMNTDLXFRTIX-UHFFFAOYSA-N
MW453.52 g/mol
LogP5.37
Rot. Bonds9

About 2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite

2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite (PubChem CID 143629095) has the molecular formula C24H31F4N3O and a molecular weight of 453.52 g/mol. Its IUPAC name is 2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite.

Molecular Properties

Compound Name2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite
PubChem CID143629095
Molecular FormulaC24H31F4N3O
Molecular Weight453.52 g/mol
Exact Mass453.24
IUPAC Name2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite
SMILESCc1ccccc1N(CCCN1CCN(CCOF)CC1)c1cc(C(F)(F)F)ccc1C
InChIInChI=1S/C24H31F4N3O/c1-19-6-3-4-7-22(19)31(23-18-21(24(25,26)27)9-8-20(23)2)11-5-10-29-12-14-30(15-13-29)16-17-32-28/h3-4,6-9,18H,5,10-17H2,1-2H3
InChIKeyTVDMNTDLXFRTIX-UHFFFAOYSA-N
XLogP5.37
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite?
The IUPAC name of 2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite (CID 143629095) is 2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite.
What is the SMILES notation for 2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite?
The canonical SMILES for 2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite is Cc1ccccc1N(CCCN1CCN(CCOF)CC1)c1cc(C(F)(F)F)ccc1C.
What is the InChIKey of 2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite?
The InChIKey is TVDMNTDLXFRTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F4N3O/c1-19-6-3-4-7-22(19)31(23-18-21(24(25,26)27)9-8-20(23)2)11-5-10-29-12-14-30(15-13-29)16-17-32-28/h3-4,6-9,18H,5,10-17H2,1-2H3.
What are the key properties of 2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite?
2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite has a molecular weight of 453.52 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]anilino)propyl]piperazin-1-yl]ethyl hypofluorite is sourced from PubChem (CID 143629095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).