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

C11H21F2NO3 — CID 114223959

IUPAC2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCC1CCCC(F)(F)C1
InChIInChI=1S/C11H21F2NO3/c12-11(13)3-1-2-9(4-11)5-14-10(6-15,7-16)8-17/h9,14-17H,1-8H2
InChIKeyYRGIXVPYSLJLDD-UHFFFAOYSA-N
MW253.29 g/mol
LogP0.12
Rot. Bonds6

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

2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 114223959) has the molecular formula C11H21F2NO3 and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID114223959
Molecular FormulaC11H21F2NO3
Molecular Weight253.29 g/mol
Exact Mass253.15
IUPAC Name2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NCC1CCCC(F)(F)C1
InChIInChI=1S/C11H21F2NO3/c12-11(13)3-1-2-9(4-11)5-14-10(6-15,7-16)8-17/h9,14-17H,1-8H2
InChIKeyYRGIXVPYSLJLDD-UHFFFAOYSA-N
XLogP0.12
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(3,3-difluorocyclohexyl)methylamino]cyclohexyl]methanol
CID 114223810
N-[(3,3-difluorocyclohexyl)methyl]-1-(oxan-4-yl)methanamine
CID 114223826
5-[(3,3-difluorocyclohexyl)methylamino]-4,4-dimethylpentan-1-ol
CID 114224006
3-[[(3,3-difluorocyclohexyl)methylamino]methyl]cyclopentan-1-ol
CID 114224003
N-[(3,3-difluorocyclohexyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 114223863
N-[(3,3-difluorocyclohexyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 114223711
2-[(3,3-difluorocyclohexyl)methylamino]-N,N-diethylacetamide
CID 114223910
5-[[(3,3-difluorocyclohexyl)methylamino]methyl]pyrrolidin-2-one
CID 114223835
1-(3,3-difluorocyclohexyl)-N-[(2-methyloxolan-3-yl)methyl]methanamine
CID 114223968
(3R)-1,1-difluoro-3-(2-methylpropyl)cyclohexane
CID 121406277
4-(3,3-difluorocyclohexyl)-2,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 114225502
4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one
CID 114225545

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 114223959) is 2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)NCC1CCCC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is YRGIXVPYSLJLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO3/c12-11(13)3-1-2-9(4-11)5-14-10(6-15,7-16)8-17/h9,14-17H,1-8H2.
What are the key properties of 2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 253.29 g/mol, XLogP of 0.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclohexyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 114223959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).