3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile

C14H15F2NO — CID 18389825

IUPAC3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile
SMILESN#CCCOC[C@@]12C3C4[C@@H]5[C@H](C[C@@H]41)[C@H]2C(F)(F)[C@H]35
InChIInChI=1S/C14H15F2NO/c15-14(16)11-8-6-4-7-9(8)10(11)13(7,12(6)14)5-18-3-1-2-17/h6-12H,1,3-5H2/t6-,7-,8-,9?,10?,11-,12+,13-/m0/s1
InChIKeySHNPSGXRIHBUQU-JQKXZWCHSA-N
MW251.28 g/mol
LogP2.31
Rot. Bonds4

About 3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile

3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile (PubChem CID 18389825) has the molecular formula C14H15F2NO and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile.

Molecular Properties

Compound Name3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile
PubChem CID18389825
Molecular FormulaC14H15F2NO
Molecular Weight251.28 g/mol
Exact Mass251.11
IUPAC Name3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile
SMILESN#CCCOC[C@@]12C3C4[C@@H]5[C@H](C[C@@H]41)[C@H]2C(F)(F)[C@H]35
InChIInChI=1S/C14H15F2NO/c15-14(16)11-8-6-4-7-9(8)10(11)13(7,12(6)14)5-18-3-1-2-17/h6-12H,1,3-5H2/t6-,7-,8-,9?,10?,11-,12+,13-/m0/s1
InChIKeySHNPSGXRIHBUQU-JQKXZWCHSA-N
XLogP2.31
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile?
The IUPAC name of 3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile (CID 18389825) is 3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile.
What is the SMILES notation for 3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile?
The canonical SMILES for 3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile is N#CCCOC[C@@]12C3C4[C@@H]5[C@H](C[C@@H]41)[C@H]2C(F)(F)[C@H]35.
What is the InChIKey of 3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile?
The InChIKey is SHNPSGXRIHBUQU-JQKXZWCHSA-N. The full InChI is InChI=1S/C14H15F2NO/c15-14(16)11-8-6-4-7-9(8)10(11)13(7,12(6)14)5-18-3-1-2-17/h6-12H,1,3-5H2/t6-,7-,8-,9?,10?,11-,12+,13-/m0/s1.
What are the key properties of 3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile?
3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile has a molecular weight of 251.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R,4S,5S,7S,8S,9S)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methoxy]propanenitrile is sourced from PubChem (CID 18389825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).