[4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C17H20BrF3N2O — CID 11964888

IUPAC[4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1C(F)(F)F)N1CCCC1CN1CCCC1
InChIInChI=1S/C17H20BrF3N2O/c18-12-5-6-14(15(10-12)17(19,20)21)16(24)23-9-3-4-13(23)11-22-7-1-2-8-22/h5-6,10,13H,1-4,7-9,11H2
InChIKeyDJOPZQDRPLMYSM-UHFFFAOYSA-N
MW405.26 g/mol
LogP4.17
Rot. Bonds3

About [4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 11964888) has the molecular formula C17H20BrF3N2O and a molecular weight of 405.26 g/mol. Its IUPAC name is [4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID11964888
Molecular FormulaC17H20BrF3N2O
Molecular Weight405.26 g/mol
Exact Mass404.07
IUPAC Name[4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1C(F)(F)F)N1CCCC1CN1CCCC1
InChIInChI=1S/C17H20BrF3N2O/c18-12-5-6-14(15(10-12)17(19,20)21)16(24)23-9-3-4-13(23)11-22-7-1-2-8-22/h5-6,10,13H,1-4,7-9,11H2
InChIKeyDJOPZQDRPLMYSM-UHFFFAOYSA-N
XLogP4.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.26
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(aminomethyl)piperidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333113
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129
[3,5-bis(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 71884403
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333631
(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965285
[2-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11597275
[2-(chloromethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 107941005
2-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371449
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107332977
1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 14810975
[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70925224
(2-fluoro-4-pyrimidin-5-ylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11617335

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 11964888) is [4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(Br)cc1C(F)(F)F)N1CCCC1CN1CCCC1.
What is the InChIKey of [4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is DJOPZQDRPLMYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3N2O/c18-12-5-6-14(15(10-12)17(19,20)21)16(24)23-9-3-4-13(23)11-22-7-1-2-8-22/h5-6,10,13H,1-4,7-9,11H2.
What are the key properties of [4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 405.26 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11964888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).