2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate

C20H21ClF2N2O2 — CID 6733891

IUPAC2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
SMILESO=C(OCC(F)F)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClF2N2O2/c21-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)24-10-12-25(13-11-24)20(26)27-14-18(22)23/h1-9,18-19H,10-14H2
InChIKeyLEOQQOQACMSSMT-UHFFFAOYSA-N
MW394.85 g/mol
LogP4.45
Rot. Bonds5

About 2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate

2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate (PubChem CID 6733891) has the molecular formula C20H21ClF2N2O2 and a molecular weight of 394.85 g/mol. Its IUPAC name is 2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
PubChem CID6733891
Molecular FormulaC20H21ClF2N2O2
Molecular Weight394.85 g/mol
Exact Mass394.13
IUPAC Name2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
SMILESO=C(OCC(F)F)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClF2N2O2/c21-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)24-10-12-25(13-11-24)20(26)27-14-18(22)23/h1-9,18-19H,10-14H2
InChIKeyLEOQQOQACMSSMT-UHFFFAOYSA-N
XLogP4.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.85
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
The IUPAC name of 2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate (CID 6733891) is 2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate is O=C(OCC(F)F)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
The InChIKey is LEOQQOQACMSSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2O2/c21-17-8-6-16(7-9-17)19(15-4-2-1-3-5-15)24-10-12-25(13-11-24)20(26)27-14-18(22)23/h1-9,18-19H,10-14H2.
What are the key properties of 2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate has a molecular weight of 394.85 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 6733891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).