N-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine

C23H43F2N — CID 129227412

IUPACN-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine
SMILESCCCCCC(CCC)C1=C(F)C[C@H](CN(CCC)CCCC)C[C@@H]1F
InChIInChI=1S/C23H43F2N/c1-5-9-11-13-20(12-7-3)23-21(24)16-19(17-22(23)25)18-26(14-8-4)15-10-6-2/h19-21H,5-18H2,1-4H3/t19-,20?,21+/m1/s1
InChIKeyCJGZITMWBBTAQC-TYVLQRECSA-N
MW371.60 g/mol
LogP7.47
Rot. Bonds14

About N-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine

N-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine (PubChem CID 129227412) has the molecular formula C23H43F2N and a molecular weight of 371.60 g/mol. Its IUPAC name is N-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine.

Molecular Properties

Compound NameN-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine
PubChem CID129227412
Molecular FormulaC23H43F2N
Molecular Weight371.60 g/mol
Exact Mass371.34
IUPAC NameN-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine
SMILESCCCCCC(CCC)C1=C(F)C[C@H](CN(CCC)CCCC)C[C@@H]1F
InChIInChI=1S/C23H43F2N/c1-5-9-11-13-20(12-7-3)23-21(24)16-19(17-22(23)25)18-26(14-8-4)15-10-6-2/h19-21H,5-18H2,1-4H3/t19-,20?,21+/m1/s1
InChIKeyCJGZITMWBBTAQC-TYVLQRECSA-N
XLogP7.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.60
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine?
The IUPAC name of N-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine (CID 129227412) is N-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine.
What is the SMILES notation for N-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine?
The canonical SMILES for N-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine is CCCCCC(CCC)C1=C(F)C[C@H](CN(CCC)CCCC)C[C@@H]1F.
What is the InChIKey of N-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine?
The InChIKey is CJGZITMWBBTAQC-TYVLQRECSA-N. The full InChI is InChI=1S/C23H43F2N/c1-5-9-11-13-20(12-7-3)23-21(24)16-19(17-22(23)25)18-26(14-8-4)15-10-6-2/h19-21H,5-18H2,1-4H3/t19-,20?,21+/m1/s1.
What are the key properties of N-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine?
N-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine has a molecular weight of 371.60 g/mol, XLogP of 7.47, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5S)-3,5-difluoro-4-nonan-4-ylcyclohex-3-en-1-yl]methyl]-N-propylbutan-1-amine is sourced from PubChem (CID 129227412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).