4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride

C9H16ClF3N2O2 — CID 120943839

IUPAC4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride
SMILESCl.O=C(CCC(F)(F)F)NCC1CNCC1O
InChIInChI=1S/C9H15F3N2O2.ClH/c10-9(11,12)2-1-8(16)14-4-6-3-13-5-7(6)15;/h6-7,13,15H,1-5H2,(H,14,16);1H
InChIKeyJNWJYPWEMMRXRV-UHFFFAOYSA-N
MW276.69 g/mol
LogP0.45
Rot. Bonds4

About 4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride

4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride (PubChem CID 120943839) has the molecular formula C9H16ClF3N2O2 and a molecular weight of 276.69 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride
PubChem CID120943839
Molecular FormulaC9H16ClF3N2O2
Molecular Weight276.69 g/mol
Exact Mass276.09
IUPAC Name4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride
SMILESCl.O=C(CCC(F)(F)F)NCC1CNCC1O
InChIInChI=1S/C9H15F3N2O2.ClH/c10-9(11,12)2-1-8(16)14-4-6-3-13-5-7(6)15;/h6-7,13,15H,1-5H2,(H,14,16);1H
InChIKeyJNWJYPWEMMRXRV-UHFFFAOYSA-N
XLogP0.45
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride?
The IUPAC name of 4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride (CID 120943839) is 4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride.
What is the SMILES notation for 4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride?
The canonical SMILES for 4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride is Cl.O=C(CCC(F)(F)F)NCC1CNCC1O.
What is the InChIKey of 4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride?
The InChIKey is JNWJYPWEMMRXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O2.ClH/c10-9(11,12)2-1-8(16)14-4-6-3-13-5-7(6)15;/h6-7,13,15H,1-5H2,(H,14,16);1H.
What are the key properties of 4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride?
4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride has a molecular weight of 276.69 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;hydrochloride is sourced from PubChem (CID 120943839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).