(3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate

C13H14Cl2FNO2 — CID 66720568

IUPAC(3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate
SMILESO=C(OCc1cc(Cl)c(F)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C13H14Cl2FNO2/c14-10-6-9(7-11(15)12(10)16)8-19-13(18)17-4-2-1-3-5-17/h6-7H,1-5,8H2
InChIKeyXUSSEHJPBXTUDM-UHFFFAOYSA-N
MW306.16 g/mol
LogP4.26
Rot. Bonds2

About (3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate

(3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate (PubChem CID 66720568) has the molecular formula C13H14Cl2FNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is (3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate
PubChem CID66720568
Molecular FormulaC13H14Cl2FNO2
Molecular Weight306.16 g/mol
Exact Mass305.04
IUPAC Name(3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate
SMILESO=C(OCc1cc(Cl)c(F)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C13H14Cl2FNO2/c14-10-6-9(7-11(15)12(10)16)8-19-13(18)17-4-2-1-3-5-17/h6-7H,1-5,8H2
InChIKeyXUSSEHJPBXTUDM-UHFFFAOYSA-N
XLogP4.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
3,5-Dichlorobenzyl piperazine-1-carboxylate
CID 59474105
4-(2-fluoro-5-chlorobenzyloxy)-N-(t-butoxycarbonyl)-N-(isopropyl)butylamine
CID 21196096
(2,5-Difluorophenyl)methyl piperidine-1-carboxylate
CID 23028763
Benzyl 4-(2-chlorophenyl)-4-fluoropiperidine-1-carboxylate
CID 23157020
tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
CID 58017406
tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
CID 58017414
tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate
CID 58246917
tert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate
CID 58247009
(3-Chloro-4-fluorophenyl)methyl piperidine-1-carboxylate
CID 66720542
[3-Chloro-4-(trifluoromethyl)phenyl]methyl piperidine-1-carboxylate
CID 66720551
(3,4,5-Trifluorophenyl)methyl piperidine-1-carboxylate
CID 66720575

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate?
The IUPAC name of (3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate (CID 66720568) is (3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate.
What is the SMILES notation for (3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate?
The canonical SMILES for (3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate is O=C(OCc1cc(Cl)c(F)c(Cl)c1)N1CCCCC1.
What is the InChIKey of (3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate?
The InChIKey is XUSSEHJPBXTUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FNO2/c14-10-6-9(7-11(15)12(10)16)8-19-13(18)17-4-2-1-3-5-17/h6-7H,1-5,8H2.
What are the key properties of (3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate?
(3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate has a molecular weight of 306.16 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-fluorophenyl)methyl piperidine-1-carboxylate is sourced from PubChem (CID 66720568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).