4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine

C14H17ClF3NO — CID 114682246

IUPAC4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
SMILESCC1CN(Cc2ccc(OC(F)(F)F)cc2)CCC1Cl
InChIInChI=1S/C14H17ClF3NO/c1-10-8-19(7-6-13(10)15)9-11-2-4-12(5-3-11)20-14(16,17)18/h2-5,10,13H,6-9H2,1H3
InChIKeyGQPWJUNGYAHYER-UHFFFAOYSA-N
MW307.74 g/mol
LogP4.03
Rot. Bonds3

About 4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine

4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine (PubChem CID 114682246) has the molecular formula C14H17ClF3NO and a molecular weight of 307.74 g/mol. Its IUPAC name is 4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
PubChem CID114682246
Molecular FormulaC14H17ClF3NO
Molecular Weight307.74 g/mol
Exact Mass307.10
IUPAC Name4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
SMILESCC1CN(Cc2ccc(OC(F)(F)F)cc2)CCC1Cl
InChIInChI=1S/C14H17ClF3NO/c1-10-8-19(7-6-13(10)15)9-11-2-4-12(5-3-11)20-14(16,17)18/h2-5,10,13H,6-9H2,1H3
InChIKeyGQPWJUNGYAHYER-UHFFFAOYSA-N
XLogP4.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 80691866
(3S,4S)-1-benzyl-4-chloro-3-methylpiperidine
CID 97176910
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
3-[[4-(trifluoromethoxy)phenyl]methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927636
(3S)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-ol
CID 26458695
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 97074078
1-[[4-(trifluoromethoxy)phenyl]methyl]azetidin-3-ol
CID 55169790
3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane
CID 155353464
N-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]cyclopropanecarboxamide
CID 166606164
(5aS,9aR)-1,4-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5a,6,8,9,9a-hexahydropyrido[4,3-e][1,4]diazepine-2,5-dione
CID 146070046
N,N-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
CID 86869704
3-(1,3-dioxolan-2-yl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 56506045

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine?
The IUPAC name of 4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine (CID 114682246) is 4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine.
What is the SMILES notation for 4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine?
The canonical SMILES for 4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine is CC1CN(Cc2ccc(OC(F)(F)F)cc2)CCC1Cl.
What is the InChIKey of 4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine?
The InChIKey is GQPWJUNGYAHYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3NO/c1-10-8-19(7-6-13(10)15)9-11-2-4-12(5-3-11)20-14(16,17)18/h2-5,10,13H,6-9H2,1H3.
What are the key properties of 4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine?
4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine has a molecular weight of 307.74 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine is sourced from PubChem (CID 114682246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).