2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine

C11H11BrF3N — CID 117116949

IUPAC2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine
SMILESCC1(c2cc(F)c(F)c(Br)c2F)CCCN1
InChIInChI=1S/C11H11BrF3N/c1-11(3-2-4-16-11)6-5-7(13)10(15)8(12)9(6)14/h5,16H,2-4H2,1H3
InChIKeyCNAFGUZWFVDAQR-UHFFFAOYSA-N
MW294.11 g/mol
LogP3.46
Rot. Bonds1

About 2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine

2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine (PubChem CID 117116949) has the molecular formula C11H11BrF3N and a molecular weight of 294.11 g/mol. Its IUPAC name is 2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine.

Molecular Properties

Compound Name2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine
PubChem CID117116949
Molecular FormulaC11H11BrF3N
Molecular Weight294.11 g/mol
Exact Mass293.00
IUPAC Name2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine
SMILESCC1(c2cc(F)c(F)c(Br)c2F)CCCN1
InChIInChI=1S/C11H11BrF3N/c1-11(3-2-4-16-11)6-5-7(13)10(15)8(12)9(6)14/h5,16H,2-4H2,1H3
InChIKeyCNAFGUZWFVDAQR-UHFFFAOYSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.11
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Benzenemethanamine, 3-bromo-N-ethyl-
CID 457589
Benzenemethanamine, 3-bromo-N-propyl-
CID 457590
2-(4-Bromophenyl)pyrrolidine
CID 4281494
2-(3-Bromophenyl)pyrrolidine
CID 4202301
N1-(3-Bromobenzyl)-N3-(tert-butyl)propane-1,3-diamine (8)
CID 91970638
[(5-Bromo-2-fluorophenyl)methyl](prop-2-en-1-yl)amine
CID 28419754
6-Bromo-4-fluoro-2,3-dihydro-1H-isoindole
CID 18629358
2-(4-Bromo-3-fluorophenyl)pyrrolidine
CID 53403624
4-bromo-7-fluoro-2,3-dihydro-1H-isoindole
CID 84049417
(2S)-2-(3-Bromophenyl)pyrrolidine hcl
CID 91844794
6-Bromo-4-fluoro-2,3-dihydro-1H-isoindole hydrochloride
CID 92134872
5-bromo-6-fluoro-2,3-dihydro-1H-isoindole hydrochloride
CID 118482500

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine?
The IUPAC name of 2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine (CID 117116949) is 2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine.
What is the SMILES notation for 2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine?
The canonical SMILES for 2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine is CC1(c2cc(F)c(F)c(Br)c2F)CCCN1.
What is the InChIKey of 2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine?
The InChIKey is CNAFGUZWFVDAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3N/c1-11(3-2-4-16-11)6-5-7(13)10(15)8(12)9(6)14/h5,16H,2-4H2,1H3.
What are the key properties of 2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine?
2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine has a molecular weight of 294.11 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,4,5-trifluorophenyl)-2-methylpyrrolidine is sourced from PubChem (CID 117116949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).