1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one

C15H14F6N2O4 — CID 91642947

IUPAC1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one
SMILESO=C(CCOc1ccc([N+](=O)[O-])cc1)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C15H14F6N2O4/c16-14(17,18)13(15(19,20)21)6-7-22(9-13)12(24)5-8-27-11-3-1-10(2-4-11)23(25)26/h1-4H,5-9H2
InChIKeyYJEQMPWYPXIAFG-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.71
Rot. Bonds5

About 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one

1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one (PubChem CID 91642947) has the molecular formula C15H14F6N2O4 and a molecular weight of 400.28 g/mol. Its IUPAC name is 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one
PubChem CID91642947
Molecular FormulaC15H14F6N2O4
Molecular Weight400.28 g/mol
Exact Mass400.09
IUPAC Name1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one
SMILESO=C(CCOc1ccc([N+](=O)[O-])cc1)N1CCC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C15H14F6N2O4/c16-14(17,18)13(15(19,20)21)6-7-22(9-13)12(24)5-8-27-11-3-1-10(2-4-11)23(25)26/h1-4H,5-9H2
InChIKeyYJEQMPWYPXIAFG-UHFFFAOYSA-N
XLogP3.71
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 8922275
3-(4-nitrophenoxy)propanoate
CID 6993075
3-[4-[3-(4-nitrophenoxy)propanoyl]piperazin-1-yl]benzoic acid
CID 4740855
N-[2-(4-nitrophenoxy)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106212599
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenoxy)propan-1-one
CID 80707475
5-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-5-oxopentanoic acid
CID 4739751
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
acetyl 3-(4-nitrophenoxy)propanoate
CID 174384250
(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696669
4-[4-[2-(4-nitrophenoxy)acetyl]piperazin-1-yl]-4-oxobutanehydrazide
CID 4739754
1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)-3-phenoxypropan-1-one
CID 112534348
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one?
The IUPAC name of 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one (CID 91642947) is 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one.
What is the SMILES notation for 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one?
The canonical SMILES for 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one is O=C(CCOc1ccc([N+](=O)[O-])cc1)N1CCC(C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one?
The InChIKey is YJEQMPWYPXIAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N2O4/c16-14(17,18)13(15(19,20)21)6-7-22(9-13)12(24)5-8-27-11-3-1-10(2-4-11)23(25)26/h1-4H,5-9H2.
What are the key properties of 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one?
1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one has a molecular weight of 400.28 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(trifluoromethyl)pyrrolidin-1-yl]-3-(4-nitrophenoxy)propan-1-one is sourced from PubChem (CID 91642947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).