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

C10H17F2N — CID 59574399

IUPAC(1S,2R,3R,5R)-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-/m1/s1
InChIKeyCWTHUBKZOXQADF-ULAWRXDQSA-N
MW189.25 g/mol
LogP2.26
Rot. Bonds1

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

(1S,2R,3R,5R)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine (PubChem CID 59574399) has the molecular formula C10H17F2N and a molecular weight of 189.25 g/mol. Its IUPAC name is (1S,2R,3R,5R)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name(1S,2R,3R,5R)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
PubChem CID59574399
Molecular FormulaC10H17F2N
Molecular Weight189.25 g/mol
Exact Mass189.13
IUPAC Name(1S,2R,3R,5R)-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-/m1/s1
InChIKeyCWTHUBKZOXQADF-ULAWRXDQSA-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

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

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Related Compounds

(-)-Isopinocampheylamine
CID 11744832
(+)-Isopinocampheylamine
CID 20598745
2,6,6-Trimethyl-bicyclo(3.1.1)hept-3-ylamine
CID 426589
(1R,2R,3R,5S)-(-)-Isopinocampheylamine
CID 12173149
(1R,2R,3R,5S)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 51032064
(1R,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-amine
CID 59574474
N-tert-butyl-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
CID 59574798
6-(Fluoromethyl)-2,6-dimethylbicyclo[3.1.1]heptan-3-amine
CID 68084384
2-(Difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
CID 68431542
2-(difluoromethyl)-N-ethyl-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
CID 70830853
(1R,2R,3R,5S)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine
CID 89002549
(1R,2R,3R,5S)-2-(difluoromethyl)-3,4,4,5-tetramethylcyclohexan-1-amine
CID 89562578

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
The IUPAC name of (1S,2R,3R,5R)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine (CID 59574399) is (1S,2R,3R,5R)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for (1S,2R,3R,5R)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for (1S,2R,3R,5R)-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 (1S,2R,3R,5R)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
The InChIKey is CWTHUBKZOXQADF-ULAWRXDQSA-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-/m1/s1.
What are the key properties of (1S,2R,3R,5R)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine?
(1S,2R,3R,5R)-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 (1S,2R,3R,5R)-2-(difluoromethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 59574399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).