2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol

C16H32F2N2O — CID 107486465

IUPAC2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol
SMILESCC(C)NCC1(CN(CCO)CC(F)F)CCCCCC1
InChIInChI=1S/C16H32F2N2O/c1-14(2)19-12-16(7-5-3-4-6-8-16)13-20(9-10-21)11-15(17)18/h14-15,19,21H,3-13H2,1-2H3
InChIKeyBUAWSTSHWGORNP-UHFFFAOYSA-N
MW306.44 g/mol
LogP2.88
Rot. Bonds9

About 2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol

2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol (PubChem CID 107486465) has the molecular formula C16H32F2N2O and a molecular weight of 306.44 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol
PubChem CID107486465
Molecular FormulaC16H32F2N2O
Molecular Weight306.44 g/mol
Exact Mass306.25
IUPAC Name2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol
SMILESCC(C)NCC1(CN(CCO)CC(F)F)CCCCCC1
InChIInChI=1S/C16H32F2N2O/c1-14(2)19-12-16(7-5-3-4-6-8-16)13-20(9-10-21)11-15(17)18/h14-15,19,21H,3-13H2,1-2H3
InChIKeyBUAWSTSHWGORNP-UHFFFAOYSA-N
XLogP2.88
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol?
The IUPAC name of 2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol (CID 107486465) is 2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol.
What is the SMILES notation for 2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol?
The canonical SMILES for 2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol is CC(C)NCC1(CN(CCO)CC(F)F)CCCCCC1.
What is the InChIKey of 2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol?
The InChIKey is BUAWSTSHWGORNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F2N2O/c1-14(2)19-12-16(7-5-3-4-6-8-16)13-20(9-10-21)11-15(17)18/h14-15,19,21H,3-13H2,1-2H3.
What are the key properties of 2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol?
2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol has a molecular weight of 306.44 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl-[[1-[(propan-2-ylamino)methyl]cycloheptyl]methyl]amino]ethanol is sourced from PubChem (CID 107486465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).