[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone

C11H14F2N2O — CID 129487615

IUPAC[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESC[C@H]1CN(C(=O)c2cc[nH]c2)CCC1(F)F
InChIInChI=1S/C11H14F2N2O/c1-8-7-15(5-3-11(8,12)13)10(16)9-2-4-14-6-9/h2,4,6,8,14H,3,5,7H2,1H3/t8-/m0/s1
InChIKeyBLNWPHZMBMUZQT-QMMMGPOBSA-N
MW228.24 g/mol
LogP2.13
Rot. Bonds1

About [(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone

[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 129487615) has the molecular formula C11H14F2N2O and a molecular weight of 228.24 g/mol. Its IUPAC name is [(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID129487615
Molecular FormulaC11H14F2N2O
Molecular Weight228.24 g/mol
Exact Mass228.11
IUPAC Name[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESC[C@H]1CN(C(=O)c2cc[nH]c2)CCC1(F)F
InChIInChI=1S/C11H14F2N2O/c1-8-7-15(5-3-11(8,12)13)10(16)9-2-4-14-6-9/h2,4,6,8,14H,3,5,7H2,1H3/t8-/m0/s1
InChIKeyBLNWPHZMBMUZQT-QMMMGPOBSA-N
XLogP2.13
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone (CID 129487615) is [(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone is C[C@H]1CN(C(=O)c2cc[nH]c2)CCC1(F)F.
What is the InChIKey of [(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is BLNWPHZMBMUZQT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14F2N2O/c1-8-7-15(5-3-11(8,12)13)10(16)9-2-4-14-6-9/h2,4,6,8,14H,3,5,7H2,1H3/t8-/m0/s1.
What are the key properties of [(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone?
[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 228.24 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 129487615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).