(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C12H12F7NO — CID 134980056

IUPAC(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCNC(=O)[C@H]1[C@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H12F7NO/c1-20-9(21)7-5-2-3-6(4-5)8(7)10(13,14)11(15,16)12(17,18)19/h2-3,5-8H,4H2,1H3,(H,20,21)/t5-,6+,7-,8-/m1/s1
InChIKeyWQNBLXXLUQMHQR-ULAWRXDQSA-N
MW319.22 g/mol
LogP3.00
Rot. Bonds3

About (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 134980056) has the molecular formula C12H12F7NO and a molecular weight of 319.22 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID134980056
Molecular FormulaC12H12F7NO
Molecular Weight319.22 g/mol
Exact Mass319.08
IUPAC Name(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCNC(=O)[C@H]1[C@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H12F7NO/c1-20-9(21)7-5-2-3-6(4-5)8(7)10(13,14)11(15,16)12(17,18)19/h2-3,5-8H,4H2,1H3,(H,20,21)/t5-,6+,7-,8-/m1/s1
InChIKeyWQNBLXXLUQMHQR-ULAWRXDQSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 134979377
(1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 134979378
(1S,2S,3S,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 134980057
N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 3438395
(1S,2S,4S)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 164627556
2-(2,2-difluorocyclooct-3-en-1-yl)-N-methylacetamide
CID 123628681
3-N-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 146317101
N-ethylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 275566
(1R*,2R*,4R*)-N-{2-[(2,2,2-trifluoroacetyl)amino]ethyl}bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 56755538
N-[2-({bicyclo[2.2.1]hept-5-en-2-yl}formamido)ethyl]-2,2,2-trifluoroacetamide
CID 76408551
N-(3-amino-2,2-difluoropropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 114383594
N-(2-fluoroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 130626747

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 134980056) is (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is CNC(=O)[C@H]1[C@H](C(F)(F)C(F)(F)C(F)(F)F)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is WQNBLXXLUQMHQR-ULAWRXDQSA-N. The full InChI is InChI=1S/C12H12F7NO/c1-20-9(21)7-5-2-3-6(4-5)8(7)10(13,14)11(15,16)12(17,18)19/h2-3,5-8H,4H2,1H3,(H,20,21)/t5-,6+,7-,8-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 319.22 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 134980056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).