3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine

C13H15ClF3N — CID 63386578

IUPAC3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
SMILESFC(F)(F)c1cccc(CN2CCCC(Cl)C2)c1
InChIInChI=1S/C13H15ClF3N/c14-12-5-2-6-18(9-12)8-10-3-1-4-11(7-10)13(15,16)17/h1,3-4,7,12H,2,5-6,8-9H2
InChIKeyPLVFNLVBMQBVND-UHFFFAOYSA-N
MW277.72 g/mol
LogP3.91
Rot. Bonds2

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

3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 63386578) has the molecular formula C13H15ClF3N and a molecular weight of 277.72 g/mol. Its IUPAC name is 3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
PubChem CID63386578
Molecular FormulaC13H15ClF3N
Molecular Weight277.72 g/mol
Exact Mass277.08
IUPAC Name3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
SMILESFC(F)(F)c1cccc(CN2CCCC(Cl)C2)c1
InChIInChI=1S/C13H15ClF3N/c14-12-5-2-6-18(9-12)8-10-3-1-4-11(7-10)13(15,16)17/h1,3-4,7,12H,2,5-6,8-9H2
InChIKeyPLVFNLVBMQBVND-UHFFFAOYSA-N
XLogP3.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 53.91
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

1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 5180021
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 24904810
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 24904811
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 30980962
1-benzyl-3-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 3049036
3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 80677072
(3S)-3-pyrrolidin-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 52878093
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119905166
(4,4-difluoropiperidin-1-yl)-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]methanone
CID 163354854
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
1-(2-chloroethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 63387970
1-[[3-(trifluoromethyl)phenyl]methyl]azetidine-3-thiol
CID 86226767

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine?
The IUPAC name of 3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine (CID 63386578) is 3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine?
The canonical SMILES for 3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine is FC(F)(F)c1cccc(CN2CCCC(Cl)C2)c1.
What is the InChIKey of 3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine?
The InChIKey is PLVFNLVBMQBVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N/c14-12-5-2-6-18(9-12)8-10-3-1-4-11(7-10)13(15,16)17/h1,3-4,7,12H,2,5-6,8-9H2.
What are the key properties of 3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine?
3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 277.72 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 63386578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).