4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine

C13H17ClFN — CID 114349079

IUPAC4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine
SMILESCc1cc(F)ccc1CN1CCC(Cl)CC1
InChIInChI=1S/C13H17ClFN/c1-10-8-13(15)3-2-11(10)9-16-6-4-12(14)5-7-16/h2-3,8,12H,4-7,9H2,1H3
InChIKeyWLVMBDQHMHTPIX-UHFFFAOYSA-N
MW241.74 g/mol
LogP3.34
Rot. Bonds2

About 4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine

4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine (PubChem CID 114349079) has the molecular formula C13H17ClFN and a molecular weight of 241.74 g/mol. Its IUPAC name is 4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine
PubChem CID114349079
Molecular FormulaC13H17ClFN
Molecular Weight241.74 g/mol
Exact Mass241.10
IUPAC Name4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine
SMILESCc1cc(F)ccc1CN1CCC(Cl)CC1
InChIInChI=1S/C13H17ClFN/c1-10-8-13(15)3-2-11(10)9-16-6-4-12(14)5-7-16/h2-3,8,12H,4-7,9H2,1H3
InChIKeyWLVMBDQHMHTPIX-UHFFFAOYSA-N
XLogP3.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-[(2,4-difluorophenyl)methyl]piperidine
CID 63389167
1-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 114345610
[1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62134988
(3R,4S)-1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidine-3,4-diol
CID 103887198
2-[ethyl-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122043091
1-(2-chloroethyl)-4-[(4-fluoro-2-methylphenyl)methyl]-1,4-diazepane
CID 114349093
(3S)-1-[(4-fluoro-2-methylphenyl)methyl]piperidin-3-amine
CID 24904859
methyl 1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 113345079
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
4-(1-chloroethyl)-1-[(5-fluoro-2-methylphenyl)methyl]piperidine
CID 106838045
4-chloro-1-[(2-fluorophenyl)methyl]piperidine
CID 63389364
(4aS,8aS)-6-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98895472

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine?
The IUPAC name of 4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine (CID 114349079) is 4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine.
What is the SMILES notation for 4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine?
The canonical SMILES for 4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine is Cc1cc(F)ccc1CN1CCC(Cl)CC1.
What is the InChIKey of 4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine?
The InChIKey is WLVMBDQHMHTPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN/c1-10-8-13(15)3-2-11(10)9-16-6-4-12(14)5-7-16/h2-3,8,12H,4-7,9H2,1H3.
What are the key properties of 4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine?
4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine has a molecular weight of 241.74 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(4-fluoro-2-methylphenyl)methyl]piperidine is sourced from PubChem (CID 114349079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).