1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

C11H14BrF6NO — CID 103310990

IUPAC1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1CCCC1CCCBr
InChIInChI=1S/C11H14BrF6NO/c12-5-1-3-7-4-2-6-19(7)9(20)8(10(13,14)15)11(16,17)18/h7-8H,1-6H2
InChIKeyGCAIIZSXLBYMJG-UHFFFAOYSA-N
MW370.13 g/mol
LogP3.89
Rot. Bonds4

About 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one

1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (PubChem CID 103310990) has the molecular formula C11H14BrF6NO and a molecular weight of 370.13 g/mol. Its IUPAC name is 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
PubChem CID103310990
Molecular FormulaC11H14BrF6NO
Molecular Weight370.13 g/mol
Exact Mass369.02
IUPAC Name1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
SMILESO=C(C(C(F)(F)F)C(F)(F)F)N1CCCC1CCCBr
InChIInChI=1S/C11H14BrF6NO/c12-5-1-3-7-4-2-6-19(7)9(20)8(10(13,14)15)11(16,17)18/h7-8H,1-6H2
InChIKeyGCAIIZSXLBYMJG-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.13
LogP ≤ 53.89
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-[2-(3-bromopropyl)pyrrolidin-1-yl]-2-cyclopropylpropan-1-one
CID 83150427
[2-(3-bromopropyl)pyrrolidin-1-yl]-cyclopentylmethanone
CID 80676795
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-cyclohexylpropan-1-one
CID 80675414
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone
CID 114226636
2-(3-bromopropyl)-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 80690357
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 80675864
1-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103352163
[2-(3-bromopropyl)pyrrolidin-1-yl]-(thiadiazol-4-yl)methanone
CID 80676172
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3-methoxythiophen-2-yl)methanone
CID 81129669
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 80676124
[2-(3-bromopropyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802319
2,2,2-trifluoroethyl 2-(3-hydroxypropyl)pyrrolidine-1-carboxylate
CID 62734845

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one (CID 103310990) is 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is O=C(C(C(F)(F)F)C(F)(F)F)N1CCCC1CCCBr.
What is the InChIKey of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
The InChIKey is GCAIIZSXLBYMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF6NO/c12-5-1-3-7-4-2-6-19(7)9(20)8(10(13,14)15)11(16,17)18/h7-8H,1-6H2.
What are the key properties of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one?
1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one has a molecular weight of 370.13 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103310990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).