3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine

C13H17ClFNO — CID 117398044

IUPAC3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine
SMILESCOc1c(F)cc(Cl)cc1CC1CCCNC1
InChIInChI=1S/C13H17ClFNO/c1-17-13-10(6-11(14)7-12(13)15)5-9-3-2-4-16-8-9/h6-7,9,16H,2-5,8H2,1H3
InChIKeyHIRIBMLJHPCIOI-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.03
Rot. Bonds3

About 3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine

3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine (PubChem CID 117398044) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine
PubChem CID117398044
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine
SMILESCOc1c(F)cc(Cl)cc1CC1CCCNC1
InChIInChI=1S/C13H17ClFNO/c1-17-13-10(6-11(14)7-12(13)15)5-9-3-2-4-16-8-9/h6-7,9,16H,2-5,8H2,1H3
InChIKeyHIRIBMLJHPCIOI-UHFFFAOYSA-N
XLogP3.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-fluoro-2-methoxy-5-methylphenyl)methyl]piperidine
CID 84798655
3-[(4-chloro-2,6-difluorophenyl)methyl]piperidine
CID 84802944
6-chloro-2-fluoro-3-methoxy-4-(piperidin-3-ylmethyl)phenol
CID 117437157
3-[(5-chloro-4-fluoro-2-methoxyphenyl)methyl]piperidine
CID 117398036
3-[(5-fluoro-2-methoxy-3-methylphenyl)methyl]piperidine
CID 84798660
3-[(3-chloro-2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
CID 117464468
4-chloro-3-fluoro-2-methoxy-6-(piperidin-3-ylmethyl)phenol
CID 117437163
3-[(5-chloro-3,4-dimethoxy-2-methylphenyl)methyl]piperidine
CID 117456363
3-[(6-fluoro-2,3-dimethoxyphenyl)methyl]piperidine
CID 117386358
3-[(2-fluoro-5-methoxy-4-methylphenyl)methyl]piperidine
CID 84798639
3-[(3-chloro-5-fluoro-2-methoxyphenyl)methyl]pyrrolidine
CID 84802159
3-[(5-fluoro-2-methoxy-3-methylsulfonylphenyl)methyl]piperidine
CID 117485588

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine?
The IUPAC name of 3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine (CID 117398044) is 3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine.
What is the SMILES notation for 3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine?
The canonical SMILES for 3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine is COc1c(F)cc(Cl)cc1CC1CCCNC1.
What is the InChIKey of 3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine?
The InChIKey is HIRIBMLJHPCIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-17-13-10(6-11(14)7-12(13)15)5-9-3-2-4-16-8-9/h6-7,9,16H,2-5,8H2,1H3.
What are the key properties of 3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine?
3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine has a molecular weight of 257.74 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine is sourced from PubChem (CID 117398044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).