1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine

C14H17BrF3NO — CID 107084064

IUPAC1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(c2ccc(CBr)cc2C(F)(F)F)C1
InChIInChI=1S/C14H17BrF3NO/c1-20-9-11-4-5-19(8-11)13-3-2-10(7-15)6-12(13)14(16,17)18/h2-3,6,11H,4-5,7-9H2,1H3
InChIKeyKUUZXVFINSVNRS-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.07
Rot. Bonds4

About 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine

1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine (PubChem CID 107084064) has the molecular formula C14H17BrF3NO and a molecular weight of 352.19 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine
PubChem CID107084064
Molecular FormulaC14H17BrF3NO
Molecular Weight352.19 g/mol
Exact Mass351.04
IUPAC Name1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(c2ccc(CBr)cc2C(F)(F)F)C1
InChIInChI=1S/C14H17BrF3NO/c1-20-9-11-4-5-19(8-11)13-3-2-10(7-15)6-12(13)14(16,17)18/h2-3,6,11H,4-5,7-9H2,1H3
InChIKeyKUUZXVFINSVNRS-UHFFFAOYSA-N
XLogP4.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.07
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

1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine
CID 107084059
1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine
CID 106587694
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3,5-dimethylpiperidine
CID 107079467
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4,4-dimethylpiperidine
CID 107082943
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine
CID 107078953
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,5-dimethylpiperidine
CID 107084241
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,4-dimethylpiperidine
CID 107082789
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-ethyl-4-methylpiperidine
CID 107083242
N-[[4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 64597182
[4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine
CID 64570614
4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 97318501
N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine
CID 64598197

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine?
The IUPAC name of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine (CID 107084064) is 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine.
What is the SMILES notation for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine?
The canonical SMILES for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine is COCC1CCN(c2ccc(CBr)cc2C(F)(F)F)C1.
What is the InChIKey of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine?
The InChIKey is KUUZXVFINSVNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3NO/c1-20-9-11-4-5-19(8-11)13-3-2-10(7-15)6-12(13)14(16,17)18/h2-3,6,11H,4-5,7-9H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine?
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine has a molecular weight of 352.19 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 107084064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).