1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine

C13H17ClFN — CID 43313498

IUPAC1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine
SMILESCC1CCCN(c2ccc(F)cc2CCl)C1
InChIInChI=1S/C13H17ClFN/c1-10-3-2-6-16(9-10)13-5-4-12(15)7-11(13)8-14/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyQPNHHBJOLGAXPN-UHFFFAOYSA-N
MW241.74 g/mol
LogP3.80
Rot. Bonds2

About 1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine

1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine (PubChem CID 43313498) has the molecular formula C13H17ClFN and a molecular weight of 241.74 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine
PubChem CID43313498
Molecular FormulaC13H17ClFN
Molecular Weight241.74 g/mol
Exact Mass241.10
IUPAC Name1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine
SMILESCC1CCCN(c2ccc(F)cc2CCl)C1
InChIInChI=1S/C13H17ClFN/c1-10-3-2-6-16(9-10)13-5-4-12(15)7-11(13)8-14/h4-5,7,10H,2-3,6,8-9H2,1H3
InChIKeyQPNHHBJOLGAXPN-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
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

Benzenamine, N,N-diethyl-2-methyl-
CID 69075
1-(2-Cyano-3-fluorophenyl)piperidine-4-carbonitrile
CID 2806148
Quinoline, 1-butyl-1,2,3,4-tetrahydro-
CID 10241606
Cambridge id 5267264
CID 1377218
1-(2-Methylphenyl)-4-propylpiperazine
CID 44570657
Quinoline, 1,2,3,4-tetrahydro-1-propyl-
CID 6618775
Piperazine, 1-(3-chloropropyl)-4-(3-(trifluoromethyl)phenyl)-
CID 3060362
Benzenamine, N-(2-chloroethyl)-N-ethyl-3-methyl-
CID 89754
1-propyl-3,4-dihydro-2H-quinoline;hydrochloride
CID 9550496
o-Toluidine, N,N-bis(2-chloroethyl)-
CID 95111
1,1-Dimethyl-4-(2-methylphenyl)piperazin-1-ium iodide
CID 44351363
1-Propyl-4-[2-(trifluoromethyl)phenyl]piperazine
CID 44570818

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine?
The IUPAC name of 1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine (CID 43313498) is 1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine.
What is the SMILES notation for 1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine?
The canonical SMILES for 1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine is CC1CCCN(c2ccc(F)cc2CCl)C1.
What is the InChIKey of 1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine?
The InChIKey is QPNHHBJOLGAXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN/c1-10-3-2-6-16(9-10)13-5-4-12(15)7-11(13)8-14/h4-5,7,10H,2-3,6,8-9H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine?
1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine has a molecular weight of 241.74 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-4-fluorophenyl]-3-methylpiperidine is sourced from PubChem (CID 43313498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).