[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C14H15ClF3NO — CID 102787424

IUPAC[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1CCl
InChIInChI=1S/C14H15ClF3NO/c1-9-6-7-19(12(9)8-15)13(20)10-2-4-11(5-3-10)14(16,17)18/h2-5,9,12H,6-8H2,1H3
InChIKeySVJHVBVQNSZFSX-UHFFFAOYSA-N
MW305.73 g/mol
LogP3.79
Rot. Bonds2

About [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 102787424) has the molecular formula C14H15ClF3NO and a molecular weight of 305.73 g/mol. Its IUPAC name is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID102787424
Molecular FormulaC14H15ClF3NO
Molecular Weight305.73 g/mol
Exact Mass305.08
IUPAC Name[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1CCl
InChIInChI=1S/C14H15ClF3NO/c1-9-6-7-19(12(9)8-15)13(20)10-2-4-11(5-3-10)14(16,17)18/h2-5,9,12H,6-8H2,1H3
InChIKeySVJHVBVQNSZFSX-UHFFFAOYSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 53.79
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

[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-phenylmethanone
CID 102786620
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 102786618
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 102787075
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-3-pyridinyl)methanone
CID 102786489
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 102786621
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 102787401
[2-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-hydroxyphenyl)methanone
CID 102783565
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(furan-2-yl)methanone
CID 102787065
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107100299
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 102786719
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 102787415
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 102786708

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 102787424) is [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is CC1CCN(C(=O)c2ccc(C(F)(F)F)cc2)C1CCl.
What is the InChIKey of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is SVJHVBVQNSZFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO/c1-9-6-7-19(12(9)8-15)13(20)10-2-4-11(5-3-10)14(16,17)18/h2-5,9,12H,6-8H2,1H3.
What are the key properties of [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 305.73 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 102787424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).