1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one

C9H13ClF3NO — CID 102787077

IUPAC1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC1CCN(C(=O)CC(F)(F)F)C1CCl
InChIInChI=1S/C9H13ClF3NO/c1-6-2-3-14(7(6)5-10)8(15)4-9(11,12)13/h6-7H,2-5H2,1H3
InChIKeySRYNGASSBISQNS-UHFFFAOYSA-N
MW243.66 g/mol
LogP2.41
Rot. Bonds2

About 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 102787077) has the molecular formula C9H13ClF3NO and a molecular weight of 243.66 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID102787077
Molecular FormulaC9H13ClF3NO
Molecular Weight243.66 g/mol
Exact Mass243.06
IUPAC Name1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC1CCN(C(=O)CC(F)(F)F)C1CCl
InChIInChI=1S/C9H13ClF3NO/c1-6-2-3-14(7(6)5-10)8(15)4-9(11,12)13/h6-7H,2-5H2,1H3
InChIKeySRYNGASSBISQNS-UHFFFAOYSA-N
XLogP2.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 102787077) is 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is CC1CCN(C(=O)CC(F)(F)F)C1CCl.
What is the InChIKey of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is SRYNGASSBISQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3NO/c1-6-2-3-14(7(6)5-10)8(15)4-9(11,12)13/h6-7H,2-5H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 243.66 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 102787077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).