[1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol

C9H16F3IN2O — CID 138702200

IUPAC[1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol
SMILESOCC1(CNCC(F)(F)F)CCN(I)CC1
InChIInChI=1S/C9H16F3IN2O/c10-9(11,12)6-14-5-8(7-16)1-3-15(13)4-2-8/h14,16H,1-7H2
InChIKeyKNRVOBTVXKGSKA-UHFFFAOYSA-N
MW352.14 g/mol
LogP1.56
Rot. Bonds4

About [1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol

[1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol (PubChem CID 138702200) has the molecular formula C9H16F3IN2O and a molecular weight of 352.14 g/mol. Its IUPAC name is [1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol
PubChem CID138702200
Molecular FormulaC9H16F3IN2O
Molecular Weight352.14 g/mol
Exact Mass352.03
IUPAC Name[1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol
SMILESOCC1(CNCC(F)(F)F)CCN(I)CC1
InChIInChI=1S/C9H16F3IN2O/c10-9(11,12)6-14-5-8(7-16)1-3-15(13)4-2-8/h14,16H,1-7H2
InChIKeyKNRVOBTVXKGSKA-UHFFFAOYSA-N
XLogP1.56
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol (CID 138702200) is [1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol is OCC1(CNCC(F)(F)F)CCN(I)CC1.
What is the InChIKey of [1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol?
The InChIKey is KNRVOBTVXKGSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3IN2O/c10-9(11,12)6-14-5-8(7-16)1-3-15(13)4-2-8/h14,16H,1-7H2.
What are the key properties of [1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol?
[1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol has a molecular weight of 352.14 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-iodo-4-[(2,2,2-trifluoroethylamino)methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 138702200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).