(1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane

C7H11F2N — CID 98125628

IUPAC(1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane
SMILESFC(F)[C@@]12CCNC[C@H]1C2
InChIInChI=1S/C7H11F2N/c8-6(9)7-1-2-10-4-5(7)3-7/h5-6,10H,1-4H2/t5-,7-/m1/s1
InChIKeyPJMSQHVKWDGWIP-IYSWYEEDSA-N
MW147.17 g/mol
LogP1.25
Rot. Bonds1

About (1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane

(1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane (PubChem CID 98125628) has the molecular formula C7H11F2N and a molecular weight of 147.17 g/mol. Its IUPAC name is (1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane
PubChem CID98125628
Molecular FormulaC7H11F2N
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name(1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane
SMILESFC(F)[C@@]12CCNC[C@H]1C2
InChIInChI=1S/C7H11F2N/c8-6(9)7-1-2-10-4-5(7)3-7/h5-6,10H,1-4H2/t5-,7-/m1/s1
InChIKeyPJMSQHVKWDGWIP-IYSWYEEDSA-N
XLogP1.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane (CID 98125628) is (1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane is FC(F)[C@@]12CCNC[C@H]1C2.
What is the InChIKey of (1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane?
The InChIKey is PJMSQHVKWDGWIP-IYSWYEEDSA-N. The full InChI is InChI=1S/C7H11F2N/c8-6(9)7-1-2-10-4-5(7)3-7/h5-6,10H,1-4H2/t5-,7-/m1/s1.
What are the key properties of (1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane?
(1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane has a molecular weight of 147.17 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 98125628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).