1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine

C14H18ClF4N — CID 138700160

IUPAC1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine
SMILESCC1CCN(CC2=C(F)C(Cl)CC(C(F)(F)F)=C2)CC1
InChIInChI=1S/C14H18ClF4N/c1-9-2-4-20(5-3-9)8-10-6-11(14(17,18)19)7-12(15)13(10)16/h6,9,12H,2-5,7-8H2,1H3
InChIKeyHTTZTTCZGNUYOS-UHFFFAOYSA-N
MW311.75 g/mol
LogP4.44
Rot. Bonds2

About 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine

1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine (PubChem CID 138700160) has the molecular formula C14H18ClF4N and a molecular weight of 311.75 g/mol. Its IUPAC name is 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine
PubChem CID138700160
Molecular FormulaC14H18ClF4N
Molecular Weight311.75 g/mol
Exact Mass311.11
IUPAC Name1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine
SMILESCC1CCN(CC2=C(F)C(Cl)CC(C(F)(F)F)=C2)CC1
InChIInChI=1S/C14H18ClF4N/c1-9-2-4-20(5-3-9)8-10-6-11(14(17,18)19)7-12(15)13(10)16/h6,9,12H,2-5,7-8H2,1H3
InChIKeyHTTZTTCZGNUYOS-UHFFFAOYSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine?
The IUPAC name of 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine (CID 138700160) is 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine.
What is the SMILES notation for 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine?
The canonical SMILES for 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine is CC1CCN(CC2=C(F)C(Cl)CC(C(F)(F)F)=C2)CC1.
What is the InChIKey of 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine?
The InChIKey is HTTZTTCZGNUYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF4N/c1-9-2-4-20(5-3-9)8-10-6-11(14(17,18)19)7-12(15)13(10)16/h6,9,12H,2-5,7-8H2,1H3.
What are the key properties of 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine?
1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine has a molecular weight of 311.75 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine is sourced from PubChem (CID 138700160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).