(1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane

C10H17F2N — CID 91294892

IUPAC(1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane
SMILESCC(C)N1[C@H]2C[C@@H]([C@H]1C)C(F)(F)C2
InChIInChI=1S/C10H17F2N/c1-6(2)13-7(3)9-4-8(13)5-10(9,11)12/h6-9H,4-5H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyDBKJCGZCGMDRPE-VGMNWLOBSA-N
MW189.25 g/mol
LogP2.51
Rot. Bonds1

About (1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane

(1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane (PubChem CID 91294892) has the molecular formula C10H17F2N and a molecular weight of 189.25 g/mol. Its IUPAC name is (1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane
PubChem CID91294892
Molecular FormulaC10H17F2N
Molecular Weight189.25 g/mol
Exact Mass189.13
IUPAC Name(1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane
SMILESCC(C)N1[C@H]2C[C@@H]([C@H]1C)C(F)(F)C2
InChIInChI=1S/C10H17F2N/c1-6(2)13-7(3)9-4-8(13)5-10(9,11)12/h6-9H,4-5H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyDBKJCGZCGMDRPE-VGMNWLOBSA-N
XLogP2.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane (CID 91294892) is (1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane is CC(C)N1[C@H]2C[C@@H]([C@H]1C)C(F)(F)C2.
What is the InChIKey of (1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane?
The InChIKey is DBKJCGZCGMDRPE-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H17F2N/c1-6(2)13-7(3)9-4-8(13)5-10(9,11)12/h6-9H,4-5H2,1-3H3/t7-,8+,9+/m1/s1.
What are the key properties of (1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane?
(1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane has a molecular weight of 189.25 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-5,5-difluoro-3-methyl-2-propan-2-yl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 91294892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).