[4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate

C14H24F2IN3O2 — CID 88963329

IUPAC[4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate
SMILESO=C(NCCN1CCC(F)(F)CC1)OC1CCC(NI)CC1
InChIInChI=1S/C14H24F2IN3O2/c15-14(16)5-8-20(9-6-14)10-7-18-13(21)22-12-3-1-11(19-17)2-4-12/h11-12,19H,1-10H2,(H,18,21)
InChIKeyCKUXDRQPMIODHJ-UHFFFAOYSA-N
MW431.27 g/mol
LogP2.69
Rot. Bonds5

About [4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate

[4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate (PubChem CID 88963329) has the molecular formula C14H24F2IN3O2 and a molecular weight of 431.27 g/mol. Its IUPAC name is [4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Name[4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate
PubChem CID88963329
Molecular FormulaC14H24F2IN3O2
Molecular Weight431.27 g/mol
Exact Mass431.09
IUPAC Name[4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate
SMILESO=C(NCCN1CCC(F)(F)CC1)OC1CCC(NI)CC1
InChIInChI=1S/C14H24F2IN3O2/c15-14(16)5-8-20(9-6-14)10-7-18-13(21)22-12-3-1-11(19-17)2-4-12/h11-12,19H,1-10H2,(H,18,21)
InChIKeyCKUXDRQPMIODHJ-UHFFFAOYSA-N
XLogP2.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate?
The IUPAC name of [4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate (CID 88963329) is [4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate.
What is the SMILES notation for [4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate?
The canonical SMILES for [4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate is O=C(NCCN1CCC(F)(F)CC1)OC1CCC(NI)CC1.
What is the InChIKey of [4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate?
The InChIKey is CKUXDRQPMIODHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2IN3O2/c15-14(16)5-8-20(9-6-14)10-7-18-13(21)22-12-3-1-11(19-17)2-4-12/h11-12,19H,1-10H2,(H,18,21).
What are the key properties of [4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate?
[4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate has a molecular weight of 431.27 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(iodoamino)cyclohexyl] N-[2-(4,4-difluoropiperidin-1-yl)ethyl]carbamate is sourced from PubChem (CID 88963329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).