2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol

C12H23F2NO2 — CID 71132699

IUPAC2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol
SMILESOCC(CO)CCNCC1CCC(F)C(F)C1
InChIInChI=1S/C12H23F2NO2/c13-11-2-1-9(5-12(11)14)6-15-4-3-10(7-16)8-17/h9-12,15-17H,1-8H2
InChIKeyRKNABEACQNFTBF-UHFFFAOYSA-N
MW251.32 g/mol
LogP1.04
Rot. Bonds7

About 2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol

2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol (PubChem CID 71132699) has the molecular formula C12H23F2NO2 and a molecular weight of 251.32 g/mol. Its IUPAC name is 2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol
PubChem CID71132699
Molecular FormulaC12H23F2NO2
Molecular Weight251.32 g/mol
Exact Mass251.17
IUPAC Name2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol
SMILESOCC(CO)CCNCC1CCC(F)C(F)C1
InChIInChI=1S/C12H23F2NO2/c13-11-2-1-9(5-12(11)14)6-15-4-3-10(7-16)8-17/h9-12,15-17H,1-8H2
InChIKeyRKNABEACQNFTBF-UHFFFAOYSA-N
XLogP1.04
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol?
The IUPAC name of 2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol (CID 71132699) is 2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol?
The canonical SMILES for 2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol is OCC(CO)CCNCC1CCC(F)C(F)C1.
What is the InChIKey of 2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol?
The InChIKey is RKNABEACQNFTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2NO2/c13-11-2-1-9(5-12(11)14)6-15-4-3-10(7-16)8-17/h9-12,15-17H,1-8H2.
What are the key properties of 2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol?
2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol has a molecular weight of 251.32 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-difluorocyclohexyl)methylamino]ethyl]propane-1,3-diol is sourced from PubChem (CID 71132699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).