benzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate

C19H19ClFNO3 — CID 68621130

IUPACbenzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(O)(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C19H19ClFNO3/c20-16-12-15(6-7-17(16)21)19(24)8-10-22(11-9-19)18(23)25-13-14-4-2-1-3-5-14/h1-7,12,24H,8-11,13H2
InChIKeyPGVLBBFDIUZJGY-UHFFFAOYSA-N
MW363.82 g/mol
LogP4.10
Rot. Bonds3

About benzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate

benzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 68621130) has the molecular formula C19H19ClFNO3 and a molecular weight of 363.82 g/mol. Its IUPAC name is benzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID68621130
Molecular FormulaC19H19ClFNO3
Molecular Weight363.82 g/mol
Exact Mass363.10
IUPAC Namebenzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(O)(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C19H19ClFNO3/c20-16-12-15(6-7-17(16)21)19(24)8-10-22(11-9-19)18(23)25-13-14-4-2-1-3-5-14/h1-7,12,24H,8-11,13H2
InChIKeyPGVLBBFDIUZJGY-UHFFFAOYSA-N
XLogP4.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate (CID 68621130) is benzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(O)(c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of benzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is PGVLBBFDIUZJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO3/c20-16-12-15(6-7-17(16)21)19(24)8-10-22(11-9-19)18(23)25-13-14-4-2-1-3-5-14/h1-7,12,24H,8-11,13H2.
What are the key properties of benzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate?
benzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 363.82 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 68621130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).