1-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one

C9H13ClF3NO — CID 63397901

IUPAC1-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(CCl)CC1
InChIInChI=1S/C9H13ClF3NO/c10-6-7-1-3-14(4-2-7)8(15)5-9(11,12)13/h7H,1-6H2
InChIKeyJJKPKXPOOIYHRO-UHFFFAOYSA-N
MW243.66 g/mol
LogP2.42
Rot. Bonds2

About 1-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one

1-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 63397901) has the molecular formula C9H13ClF3NO and a molecular weight of 243.66 g/mol. Its IUPAC name is 1-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID63397901
Molecular FormulaC9H13ClF3NO
Molecular Weight243.66 g/mol
Exact Mass243.06
IUPAC Name1-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCC(CCl)CC1
InChIInChI=1S/C9H13ClF3NO/c10-6-7-1-3-14(4-2-7)8(15)5-9(11,12)13/h7H,1-6H2
InChIKeyJJKPKXPOOIYHRO-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one (CID 63397901) is 1-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCC(CCl)CC1.
What is the InChIKey of 1-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is JJKPKXPOOIYHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3NO/c10-6-7-1-3-14(4-2-7)8(15)5-9(11,12)13/h7H,1-6H2.
What are the key properties of 1-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one?
1-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 243.66 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 63397901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).