2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide

C29H52F2N2O2 — CID 123461381

IUPAC2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide
SMILESCCCCCCCCCC=C(F)C(=O)NC(C)C(C)NC(=O)C(F)=CCCCCCCCCCC
InChIInChI=1S/C29H52F2N2O2/c1-5-7-9-11-13-15-17-19-21-23-27(31)29(35)33-25(4)24(3)32-28(34)26(30)22-20-18-16-14-12-10-8-6-2/h22-25H,5-21H2,1-4H3,(H,32,34)(H,33,35)
InChIKeyQVZWACQIIDQSJV-UHFFFAOYSA-N
MW498.74 g/mol
LogP8.37
Rot. Bonds22

About 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide

2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide (PubChem CID 123461381) has the molecular formula C29H52F2N2O2 and a molecular weight of 498.74 g/mol. Its IUPAC name is 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide.

Molecular Properties

Compound Name2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide
PubChem CID123461381
Molecular FormulaC29H52F2N2O2
Molecular Weight498.74 g/mol
Exact Mass498.40
IUPAC Name2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide
SMILESCCCCCCCCCC=C(F)C(=O)NC(C)C(C)NC(=O)C(F)=CCCCCCCCCCC
InChIInChI=1S/C29H52F2N2O2/c1-5-7-9-11-13-15-17-19-21-23-27(31)29(35)33-25(4)24(3)32-28(34)26(30)22-20-18-16-14-12-10-8-6-2/h22-25H,5-21H2,1-4H3,(H,32,34)(H,33,35)
InChIKeyQVZWACQIIDQSJV-UHFFFAOYSA-N
XLogP8.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.74
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-fluoro-N-[(1R,2S)-2-[[(E)-2-fluoro-14-hydroxytetradec-2-enoyl]amino]cyclopentyl]pentadec-2-enamide
CID 144516796
ethyl (Z)-2-fluorohexadec-2-enoate
CID 89415305
(14Z)-2-fluorononadeca-2,14-dienoic acid
CID 175559432
ethyl (Z)-2-fluorooct-2-enoate
CID 10867106
(Z)-2-fluorohept-2-enoic acid
CID 14691011
non-2-enoyl fluoride
CID 85320706
(E)-2-[di(propan-2-yl)amino]-N-ethyldec-2-enamide
CID 174683801
(3E)-3-fluoro-2-methylnona-1,3-diene
CID 102212096
undec-1-ene-1,1-diol
CID 87556705
N,2-dimethylundec-2-enamide
CID 4562078
(E)-N-ethyl-2-methylnon-2-enamide
CID 87136870
3-[[(Z)-octadec-9-enyl]amino]butanoic acid
CID 88624856

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide?
The IUPAC name of 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide (CID 123461381) is 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide.
What is the SMILES notation for 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide?
The canonical SMILES for 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide is CCCCCCCCCC=C(F)C(=O)NC(C)C(C)NC(=O)C(F)=CCCCCCCCCCC.
What is the InChIKey of 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide?
The InChIKey is QVZWACQIIDQSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52F2N2O2/c1-5-7-9-11-13-15-17-19-21-23-27(31)29(35)33-25(4)24(3)32-28(34)26(30)22-20-18-16-14-12-10-8-6-2/h22-25H,5-21H2,1-4H3,(H,32,34)(H,33,35).
What are the key properties of 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide?
2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide has a molecular weight of 498.74 g/mol, XLogP of 8.37, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-(2-fluorododec-2-enoylamino)butan-2-yl]tridec-2-enamide is sourced from PubChem (CID 123461381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).