(3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone

C12H14F2N2O — CID 82815863

IUPAC(3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCC(N)C2)c1F
InChIInChI=1S/C12H14F2N2O/c1-7-2-3-9(13)10(11(7)14)12(17)16-5-4-8(15)6-16/h2-3,8H,4-6,15H2,1H3
InChIKeyGEIHVBCZQGRSDQ-UHFFFAOYSA-N
MW240.25 g/mol
LogP1.45
Rot. Bonds1

About (3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone

(3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone (PubChem CID 82815863) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
PubChem CID82815863
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name(3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCC(N)C2)c1F
InChIInChI=1S/C12H14F2N2O/c1-7-2-3-9(13)10(11(7)14)12(17)16-5-4-8(15)6-16/h2-3,8H,4-6,15H2,1H3
InChIKeyGEIHVBCZQGRSDQ-UHFFFAOYSA-N
XLogP1.45
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,6-difluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 82816607
(3-amino-5-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82816396
[(3R)-3-aminopyrrolidin-1-yl]-(2,6-difluorophenyl)methanone;hydrochloride
CID 119409169
(3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 102961430
[3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82816079
1-(2,6-difluoro-3-methylbenzoyl)piperidine-4-carbothioamide
CID 82815172
[(3S)-3-aminopyrrolidin-1-yl]-(2-fluoro-6-methoxyphenyl)methanone;hydrochloride
CID 119934296
(3-aminopyrrolidin-1-yl)-(2-fluoro-6-methoxyphenyl)methanone;hydrochloride
CID 119482707
1-(2,6-difluoro-3-methylbenzoyl)-3-methylpiperidin-4-one
CID 114499849
[(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103805029
[(3S)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103816557
(3-amino-2,6-difluorophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79772761

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone (CID 82815863) is (3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone is Cc1ccc(F)c(C(=O)N2CCC(N)C2)c1F.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone?
The InChIKey is GEIHVBCZQGRSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-7-2-3-9(13)10(11(7)14)12(17)16-5-4-8(15)6-16/h2-3,8H,4-6,15H2,1H3.
What are the key properties of (3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone?
(3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone has a molecular weight of 240.25 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone is sourced from PubChem (CID 82815863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).