2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C13H21F2NO — CID 114225403

IUPAC2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESNC1(CC2CCCC(F)(F)C2)CC2CCC1O2
InChIInChI=1S/C13H21F2NO/c14-13(15)5-1-2-9(7-13)6-12(16)8-10-3-4-11(12)17-10/h9-11H,1-8,16H2
InChIKeyIJDDHKFFEXRWAL-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.85
Rot. Bonds2

About 2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 114225403) has the molecular formula C13H21F2NO and a molecular weight of 245.31 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID114225403
Molecular FormulaC13H21F2NO
Molecular Weight245.31 g/mol
Exact Mass245.16
IUPAC Name2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESNC1(CC2CCCC(F)(F)C2)CC2CCC1O2
InChIInChI=1S/C13H21F2NO/c14-13(15)5-1-2-9(7-13)6-12(16)8-10-3-4-11(12)17-10/h9-11H,1-8,16H2
InChIKeyIJDDHKFFEXRWAL-UHFFFAOYSA-N
XLogP2.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-methyloxolan-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 103142389
2-(1-oxaspiro[4.4]nonan-2-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 102901926
2-(2-methylpropyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 65422034
3-[(3,3-difluorocyclohexyl)methyl]azetidin-3-ol
CID 130487410
2-(3-methoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 65419438
(3R)-1,1-difluoro-3-(2-methylpropyl)cyclohexane
CID 121406277
1-[(3,3-difluorocyclohexyl)methyl]-2,3-dimethylcyclohexan-1-ol
CID 114224493
1-[(3,3-difluorocyclohexyl)methyl]-3-methylcyclohexan-1-ol
CID 114224437
3,3-difluorocyclohexan-1-amine;hydrochloride
CID 71711147
2-(3-ethylsulfonylpropyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 65420745
2-(3-phenoxypropyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 65422682
N-[(3,3-difluorocyclohexyl)methyl]-1-(oxan-4-yl)methanamine
CID 114223826

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of 2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 114225403) is 2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for 2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for 2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is NC1(CC2CCCC(F)(F)C2)CC2CCC1O2.
What is the InChIKey of 2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is IJDDHKFFEXRWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO/c14-13(15)5-1-2-9(7-13)6-12(16)8-10-3-4-11(12)17-10/h9-11H,1-8,16H2.
What are the key properties of 2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 245.31 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclohexyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 114225403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).