N-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide

C9H13ClF3NO — CID 106126212

IUPACN-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NCC1CCC(Cl)C1
InChIInChI=1S/C9H13ClF3NO/c10-7-2-1-6(3-7)5-14-8(15)4-9(11,12)13/h6-7H,1-5H2,(H,14,15)
InChIKeyAPVOHSVYXBHUSQ-UHFFFAOYSA-N
MW243.66 g/mol
LogP2.46
Rot. Bonds3

About N-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide

N-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide (PubChem CID 106126212) has the molecular formula C9H13ClF3NO and a molecular weight of 243.66 g/mol. Its IUPAC name is N-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide
PubChem CID106126212
Molecular FormulaC9H13ClF3NO
Molecular Weight243.66 g/mol
Exact Mass243.06
IUPAC NameN-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NCC1CCC(Cl)C1
InChIInChI=1S/C9H13ClF3NO/c10-7-2-1-6(3-7)5-14-8(15)4-9(11,12)13/h6-7H,1-5H2,(H,14,15)
InChIKeyAPVOHSVYXBHUSQ-UHFFFAOYSA-N
XLogP2.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 52.46
H-Bond Donors ≤ 51
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 N-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide (CID 106126212) is N-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)NCC1CCC(Cl)C1.
What is the InChIKey of N-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide?
The InChIKey is APVOHSVYXBHUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3NO/c10-7-2-1-6(3-7)5-14-8(15)4-9(11,12)13/h6-7H,1-5H2,(H,14,15).
What are the key properties of N-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide?
N-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide has a molecular weight of 243.66 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclopentyl)methyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 106126212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).