(1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide

C12H19F2NO — CID 164821499

IUPAC(1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)[C@@H](C)NC(=O)C1[C@H]2CC(F)(F)C[C@@H]12
InChIInChI=1S/C12H19F2NO/c1-6(2)7(3)15-11(16)10-8-4-12(13,14)5-9(8)10/h6-10H,4-5H2,1-3H3,(H,15,16)/t7-,8-,9+,10?/m1/s1
InChIKeyYKTVTKXPWUPYFY-HNJRMYHASA-N
MW231.29 g/mol
LogP2.44
Rot. Bonds3

About (1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide

(1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 164821499) has the molecular formula C12H19F2NO and a molecular weight of 231.29 g/mol. Its IUPAC name is (1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide
PubChem CID164821499
Molecular FormulaC12H19F2NO
Molecular Weight231.29 g/mol
Exact Mass231.14
IUPAC Name(1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)[C@@H](C)NC(=O)C1[C@H]2CC(F)(F)C[C@@H]12
InChIInChI=1S/C12H19F2NO/c1-6(2)7(3)15-11(16)10-8-4-12(13,14)5-9(8)10/h6-10H,4-5H2,1-3H3,(H,15,16)/t7-,8-,9+,10?/m1/s1
InChIKeyYKTVTKXPWUPYFY-HNJRMYHASA-N
XLogP2.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide (CID 164821499) is (1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide is CC(C)[C@@H](C)NC(=O)C1[C@H]2CC(F)(F)C[C@@H]12.
What is the InChIKey of (1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is YKTVTKXPWUPYFY-HNJRMYHASA-N. The full InChI is InChI=1S/C12H19F2NO/c1-6(2)7(3)15-11(16)10-8-4-12(13,14)5-9(8)10/h6-10H,4-5H2,1-3H3,(H,15,16)/t7-,8-,9+,10?/m1/s1.
What are the key properties of (1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide?
(1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 231.29 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3,3-difluoro-N-[(2R)-3-methylbutan-2-yl]bicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 164821499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).