1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine

C13H16Cl2FN — CID 107887383

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine
SMILESFc1cc(CN2CCC(CCl)CC2)ccc1Cl
InChIInChI=1S/C13H16Cl2FN/c14-8-10-3-5-17(6-4-10)9-11-1-2-12(15)13(16)7-11/h1-2,7,10H,3-6,8-9H2
InChIKeyKHQVANYASKJEKE-UHFFFAOYSA-N
MW276.18 g/mol
LogP3.93
Rot. Bonds3

About 1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine

1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine (PubChem CID 107887383) has the molecular formula C13H16Cl2FN and a molecular weight of 276.18 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine
PubChem CID107887383
Molecular FormulaC13H16Cl2FN
Molecular Weight276.18 g/mol
Exact Mass275.06
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine
SMILESFc1cc(CN2CCC(CCl)CC2)ccc1Cl
InChIInChI=1S/C13H16Cl2FN/c14-8-10-3-5-17(6-4-10)9-11-1-2-12(15)13(16)7-11/h1-2,7,10H,3-6,8-9H2
InChIKeyKHQVANYASKJEKE-UHFFFAOYSA-N
XLogP3.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 53.93
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

3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine
CID 107887652
4-(chloromethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 63387553
2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065469
8-[(4-chloro-3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 113345091
1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388237
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 113360661
4-(chloromethyl)-1-[(2,4-dichlorophenyl)methyl]piperidine
CID 63387554
4-[1-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]ethyl]morpholine
CID 70705816
1-[(3-bromophenyl)methyl]-4-(chloromethyl)piperidine
CID 63387610
4-[[4-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63387556
5-[(3S)-1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]-1H-pyrazole
CID 95846034
N-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanesulfonamide
CID 75439395

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine (CID 107887383) is 1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine is Fc1cc(CN2CCC(CCl)CC2)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine?
The InChIKey is KHQVANYASKJEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FN/c14-8-10-3-5-17(6-4-10)9-11-1-2-12(15)13(16)7-11/h1-2,7,10H,3-6,8-9H2.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine?
1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine has a molecular weight of 276.18 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine is sourced from PubChem (CID 107887383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).