(3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate

C13H15ClFNO2 — CID 66720542

IUPAC(3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate
SMILESO=C(OCc1ccc(F)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C13H15ClFNO2/c14-11-8-10(4-5-12(11)15)9-18-13(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2
InChIKeyNDIRHYBASXVZAJ-UHFFFAOYSA-N
MW271.72 g/mol
LogP3.60
Rot. Bonds2

About (3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate

(3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate (PubChem CID 66720542) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate
PubChem CID66720542
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name(3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate
SMILESO=C(OCc1ccc(F)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C13H15ClFNO2/c14-11-8-10(4-5-12(11)15)9-18-13(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2
InChIKeyNDIRHYBASXVZAJ-UHFFFAOYSA-N
XLogP3.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl 2-(chloromethyl)piperidine-1-carboxylate
CID 54595440
Benzyl 4-methylidenepiperidine-1-carboxylate
CID 15519136
Benzyl piperidine-1-carboxylate
CID 228749
Benzyl 4-(chlorocarbonyl)piperidine-1-carboxylate
CID 2776270
Benzyl 4-fluoropiperidine-1-carboxylate
CID 21071766
Benzyl 3-(trifluoromethyl)piperidine-1-carboxylate
CID 68463266
Benzyl 3-fluoropiperidine-1-carboxylate
CID 71036215
Benzyl 4-(difluoromethyl)piperidine-1-carboxylate
CID 86732159
Benzyl 4-(trifluoromethyl)piperidine-1-carboxylate
CID 130161091
Benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate
CID 56647422
benzyl 4-[(1R)-1-fluoroprop-2-enyl]piperidine-1-carboxylate
CID 101966347

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate?
The IUPAC name of (3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate (CID 66720542) is (3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate.
What is the SMILES notation for (3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate?
The canonical SMILES for (3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate is O=C(OCc1ccc(F)c(Cl)c1)N1CCCCC1.
What is the InChIKey of (3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate?
The InChIKey is NDIRHYBASXVZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c14-11-8-10(4-5-12(11)15)9-18-13(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2.
What are the key properties of (3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate?
(3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate has a molecular weight of 271.72 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)methyl piperidine-1-carboxylate is sourced from PubChem (CID 66720542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).