1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine

C13H16Cl2FN — CID 102859725

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine
SMILESFc1c(Cl)cccc1CN1CCC(CCl)CC1
InChIInChI=1S/C13H16Cl2FN/c14-8-10-4-6-17(7-5-10)9-11-2-1-3-12(15)13(11)16/h1-3,10H,4-9H2
InChIKeyWAABWJWKLMKTLP-UHFFFAOYSA-N
MW276.18 g/mol
LogP3.93
Rot. Bonds3

About 1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine

1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine (PubChem CID 102859725) has the molecular formula C13H16Cl2FN and a molecular weight of 276.18 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine
PubChem CID102859725
Molecular FormulaC13H16Cl2FN
Molecular Weight276.18 g/mol
Exact Mass275.06
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine
SMILESFc1c(Cl)cccc1CN1CCC(CCl)CC1
InChIInChI=1S/C13H16Cl2FN/c14-8-10-4-6-17(7-5-10)9-11-2-1-3-12(15)13(11)16/h1-3,10H,4-9H2
InChIKeyWAABWJWKLMKTLP-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-(bromomethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 102859873
N-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 102856195
3-(2-bromoethyl)-1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 102859985
3-(chloromethyl)-1-[(2,3-dichlorophenyl)methyl]pyrrolidine
CID 107309985
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-amine
CID 24904568
1-[(3-chloro-2-fluorophenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781953
3-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 114489078
4-(chloromethyl)-1-[(2,4-dichlorophenyl)methyl]piperidine
CID 63387554
(1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 70788381
1-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)piperidine
CID 107887383
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
4-(chloromethyl)-1-[(3-chlorophenyl)methyl]piperidine
CID 63387553

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine (CID 102859725) is 1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine is Fc1c(Cl)cccc1CN1CCC(CCl)CC1.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine?
The InChIKey is WAABWJWKLMKTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FN/c14-8-10-4-6-17(7-5-10)9-11-2-1-3-12(15)13(11)16/h1-3,10H,4-9H2.
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine?
1-[(3-chloro-2-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-[(3-chloro-2-fluorophenyl)methyl]-4-(chloromethyl)piperidine is sourced from PubChem (CID 102859725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).