(1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine

C10H17F2N — CID 89002549

IUPAC(1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
SMILESCC1(C)[C@@H]2C[C@@H](N)[C@H](C(F)F)[C@H]1C2
InChIInChI=1S/C10H17F2N/c1-10(2)5-3-6(10)8(9(11)12)7(13)4-5/h5-9H,3-4,13H2,1-2H3/t5-,6+,7+,8+/m0/s1
InChIKeyCWTHUBKZOXQADF-LXGUWJNJSA-N
MW189.25 g/mol
LogP2.26
Rot. Bonds1

About (1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine

(1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 89002549) has the molecular formula C10H17F2N and a molecular weight of 189.25 g/mol. Its IUPAC name is (1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID89002549
Molecular FormulaC10H17F2N
Molecular Weight189.25 g/mol
Exact Mass189.13
IUPAC Name(1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
SMILESCC1(C)[C@@H]2C[C@@H](N)[C@H](C(F)F)[C@H]1C2
InChIInChI=1S/C10H17F2N/c1-10(2)5-3-6(10)8(9(11)12)7(13)4-5/h5-9H,3-4,13H2,1-2H3/t5-,6+,7+,8+/m0/s1
InChIKeyCWTHUBKZOXQADF-LXGUWJNJSA-N
XLogP2.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine (CID 89002549) is (1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine is CC1(C)[C@@H]2C[C@@H](N)[C@H](C(F)F)[C@H]1C2.
What is the InChIKey of (1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is CWTHUBKZOXQADF-LXGUWJNJSA-N. The full InChI is InChI=1S/C10H17F2N/c1-10(2)5-3-6(10)8(9(11)12)7(13)4-5/h5-9H,3-4,13H2,1-2H3/t5-,6+,7+,8+/m0/s1.
What are the key properties of (1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
(1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine has a molecular weight of 189.25 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 89002549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).