N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide

C23H31F4NO — CID 135214795

IUPACN-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide
SMILESC=CC(=O)NCC(F)(F)C(F)(F)c1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C23H31F4NO/c1-3-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)23(26,27)22(24,25)16-28-21(29)4-2/h4,12-15,17-18H,2-3,5-11,16H2,1H3,(H,28,29)
InChIKeyCURXYPMAOOUHHJ-UHFFFAOYSA-N
MW413.50 g/mol
LogP6.57
Rot. Bonds10

About N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide

N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide (PubChem CID 135214795) has the molecular formula C23H31F4NO and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide
PubChem CID135214795
Molecular FormulaC23H31F4NO
Molecular Weight413.50 g/mol
Exact Mass413.23
IUPAC NameN-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide
SMILESC=CC(=O)NCC(F)(F)C(F)(F)c1ccc(C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C23H31F4NO/c1-3-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)23(26,27)22(24,25)16-28-21(29)4-2/h4,12-15,17-18H,2-3,5-11,16H2,1H3,(H,28,29)
InChIKeyCURXYPMAOOUHHJ-UHFFFAOYSA-N
XLogP6.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide with MolForge

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Related Compounds

N-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]prop-2-enamide
CID 135214857
N-[2-[4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]ethyl]prop-2-enamide
CID 142281906
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(1,1,2,2-tetrafluoropentyl)benzene
CID 23188474
1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene
CID 23188588
N-[3-[4-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]-2-fluorophenyl]propyl]prop-2-enamide
CID 134244884
1-(1,1,2,2,2-pentafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20539154
N-[[4-[3-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]prop-2-enamide
CID 134246290
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 14985198
1-(1,1,2,2,3,3,3-heptafluoropropyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20539041
1-(4-hexylcyclohexyl)-4-(trifluoromethyl)benzene
CID 57132254
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
CID 142707546
1-(4-butylcyclohexyl)-4-[4-(1,1,2,2-tetrafluoropentyl)phenyl]benzene
CID 23188569

Frequently Asked Questions

What is the IUPAC name of N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide?
The IUPAC name of N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide (CID 135214795) is N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide.
What is the SMILES notation for N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide?
The canonical SMILES for N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide is C=CC(=O)NCC(F)(F)C(F)(F)c1ccc(C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide?
The InChIKey is CURXYPMAOOUHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F4NO/c1-3-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)23(26,27)22(24,25)16-28-21(29)4-2/h4,12-15,17-18H,2-3,5-11,16H2,1H3,(H,28,29).
What are the key properties of N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide?
N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide has a molecular weight of 413.50 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,3,3-tetrafluoro-3-[4-(4-pentylcyclohexyl)phenyl]propyl]prop-2-enamide is sourced from PubChem (CID 135214795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).