[(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone

C12H14F2N2O — CID 103805029

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](N)C2)c(F)cc1F
InChIInChI=1S/C12H14F2N2O/c1-7-4-9(11(14)5-10(7)13)12(17)16-3-2-8(15)6-16/h4-5,8H,2-3,6,15H2,1H3/t8-/m1/s1
InChIKeyQFZQIBHDMQAOIR-MRVPVSSYSA-N
MW240.25 g/mol
LogP1.45
Rot. Bonds1

About [(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone

[(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone (PubChem CID 103805029) has the molecular formula C12H14F2N2O and a molecular weight of 240.25 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
PubChem CID103805029
Molecular FormulaC12H14F2N2O
Molecular Weight240.25 g/mol
Exact Mass240.11
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CC[C@@H](N)C2)c(F)cc1F
InChIInChI=1S/C12H14F2N2O/c1-7-4-9(11(14)5-10(7)13)12(17)16-3-2-8(15)6-16/h4-5,8H,2-3,6,15H2,1H3/t8-/m1/s1
InChIKeyQFZQIBHDMQAOIR-MRVPVSSYSA-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

[(3S)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103816557
[3-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 112701232
[3-(2-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 120727536
(3-aminopyrrolidin-1-yl)-(2,4-difluorophenyl)methanone
CID 62069041
(3-aminopyrrolidin-1-yl)-(2-fluoro-4-hydroxyphenyl)methanone
CID 103840749
[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 124576206
[(3S)-3-aminopyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119934207
[3-(1-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 119593124
[4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 106839331
[(3R)-3-aminopyrrolidin-1-yl]-(4-methyl-1H-pyrrol-3-yl)methanone
CID 128922242
(3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82815863
N-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-fluorophenyl]acetamide;hydrochloride
CID 119409656

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone (CID 103805029) is [(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone is Cc1cc(C(=O)N2CC[C@@H](N)C2)c(F)cc1F.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone?
The InChIKey is QFZQIBHDMQAOIR-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14F2N2O/c1-7-4-9(11(14)5-10(7)13)12(17)16-3-2-8(15)6-16/h4-5,8H,2-3,6,15H2,1H3/t8-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone?
[(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-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 [(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone is sourced from PubChem (CID 103805029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).