[3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone

C14H18F2N2O2 — CID 115969439

IUPAC[3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
SMILESCC(N)C1CCN(C(=O)c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C14H18F2N2O2/c1-9(17)11-6-7-18(8-11)13(19)10-2-4-12(5-3-10)20-14(15)16/h2-5,9,11,14H,6-8,17H2,1H3
InChIKeyNMWDLVXXFJCLMR-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.10
Rot. Bonds4

About [3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone

[3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone (PubChem CID 115969439) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is [3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
PubChem CID115969439
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name[3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
SMILESCC(N)C1CCN(C(=O)c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C14H18F2N2O2/c1-9(17)11-6-7-18(8-11)13(19)10-2-4-12(5-3-10)20-14(15)16/h2-5,9,11,14H,6-8,17H2,1H3
InChIKeyNMWDLVXXFJCLMR-UHFFFAOYSA-N
XLogP2.10
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloropiperidin-1-yl)-[4-(difluoromethoxy)phenyl]methanone
CID 63390547
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 66262351
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone;hydrochloride
CID 119483399
4-[4-(1-aminoethyl)piperidine-1-carbonyl]benzamide
CID 119520138
[4-(difluoromethoxy)phenyl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559882
[3-(1-aminoethyl)piperidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119593799
[3-(1-aminoethyl)piperidin-1-yl]-[3-(difluoromethoxy)-4-methoxyphenyl]methanone;hydrochloride
CID 119594083
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3,4-dichlorophenyl)methanone
CID 112630740
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 113356586
5-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 112630666
[4-(difluoromethoxy)phenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251080
(4-butan-2-yloxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111825794

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone (CID 115969439) is [3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone is CC(N)C1CCN(C(=O)c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of [3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone?
The InChIKey is NMWDLVXXFJCLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-9(17)11-6-7-18(8-11)13(19)10-2-4-12(5-3-10)20-14(15)16/h2-5,9,11,14H,6-8,17H2,1H3.
What are the key properties of [3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone?
[3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone has a molecular weight of 284.31 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)pyrrolidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 115969439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).