benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate

C21H24F2N2O3 — CID 70652624

IUPACbenzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(F)c(CCCO)cc2F)CC1
InChIInChI=1S/C21H24F2N2O3/c22-18-14-20(19(23)13-17(18)7-4-12-26)24-8-10-25(11-9-24)21(27)28-15-16-5-2-1-3-6-16/h1-3,5-6,13-14,26H,4,7-12,15H2
InChIKeyVXZSTQCYQWFWAK-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.35
Rot. Bonds6

About benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate

benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate (PubChem CID 70652624) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate
PubChem CID70652624
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Namebenzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2cc(F)c(CCCO)cc2F)CC1
InChIInChI=1S/C21H24F2N2O3/c22-18-14-20(19(23)13-17(18)7-4-12-26)24-8-10-25(11-9-24)21(27)28-15-16-5-2-1-3-6-16/h1-3,5-6,13-14,26H,4,7-12,15H2
InChIKeyVXZSTQCYQWFWAK-UHFFFAOYSA-N
XLogP3.35
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[4-[(2S)-2,3-dihydroxypropyl]-2,5-difluorophenyl]piperazine-1-carboxylate
CID 70653086
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate
CID 164518048
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
benzyl 4-[2-fluoro-4-(1-pyrrolidin-1-ylethyl)phenyl]piperazine-1-carboxylate
CID 20785559
(5R)-3-[3-fluoro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 90829570
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 164518045
benzyl 4-[2-fluoro-4-[(3S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]piperazine-1-carboxylate
CID 135346846

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate (CID 70652624) is benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2cc(F)c(CCCO)cc2F)CC1.
What is the InChIKey of benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate?
The InChIKey is VXZSTQCYQWFWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3/c22-18-14-20(19(23)13-17(18)7-4-12-26)24-8-10-25(11-9-24)21(27)28-15-16-5-2-1-3-6-16/h1-3,5-6,13-14,26H,4,7-12,15H2.
What are the key properties of benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate?
benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate has a molecular weight of 390.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2,5-difluoro-4-(3-hydroxypropyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 70652624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).