8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine

C33H49F6N — CID 91331684

IUPAC8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine
SMILESCN(CCCCCCCC(F)(F)C(F)(F)F)CCCCC[C@@H]1Cc2ccccc2[C@@H]2[C@@H]1[C@@H]1CCC[C@@]1(C)C[C@@H]2F
InChIInChI=1S/C33H49F6N/c1-31-18-13-17-27(31)29-25(22-24-14-8-9-16-26(24)30(29)28(34)23-31)15-7-6-12-21-40(2)20-11-5-3-4-10-19-32(35,36)33(37,38)39/h8-9,14,16,25,27-30H,3-7,10-13,15,17-23H2,1-2H3/t25-,27+,28+,29+,30+,31+/m1/s1
InChIKeyFYNGZFYFQFKEPP-KNSFHFJMSA-N
MW573.75 g/mol
LogP10.14
Rot. Bonds14

About 8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine

8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine (PubChem CID 91331684) has the molecular formula C33H49F6N and a molecular weight of 573.75 g/mol. Its IUPAC name is 8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine.

Molecular Properties

Compound Name8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine
PubChem CID91331684
Molecular FormulaC33H49F6N
Molecular Weight573.75 g/mol
Exact Mass573.38
IUPAC Name8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine
SMILESCN(CCCCCCCC(F)(F)C(F)(F)F)CCCCC[C@@H]1Cc2ccccc2[C@@H]2[C@@H]1[C@@H]1CCC[C@@]1(C)C[C@@H]2F
InChIInChI=1S/C33H49F6N/c1-31-18-13-17-27(31)29-25(22-24-14-8-9-16-26(24)30(29)28(34)23-31)15-7-6-12-21-40(2)20-11-5-3-4-10-19-32(35,36)33(37,38)39/h8-9,14,16,25,27-30H,3-7,10-13,15,17-23H2,1-2H3/t25-,27+,28+,29+,30+,31+/m1/s1
InChIKeyFYNGZFYFQFKEPP-KNSFHFJMSA-N
XLogP10.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.75
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine?
The IUPAC name of 8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine (CID 91331684) is 8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine.
What is the SMILES notation for 8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine?
The canonical SMILES for 8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine is CN(CCCCCCCC(F)(F)C(F)(F)F)CCCCC[C@@H]1Cc2ccccc2[C@@H]2[C@@H]1[C@@H]1CCC[C@@]1(C)C[C@@H]2F.
What is the InChIKey of 8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine?
The InChIKey is FYNGZFYFQFKEPP-KNSFHFJMSA-N. The full InChI is InChI=1S/C33H49F6N/c1-31-18-13-17-27(31)29-25(22-24-14-8-9-16-26(24)30(29)28(34)23-31)15-7-6-12-21-40(2)20-11-5-3-4-10-19-32(35,36)33(37,38)39/h8-9,14,16,25,27-30H,3-7,10-13,15,17-23H2,1-2H3/t25-,27+,28+,29+,30+,31+/m1/s1.
What are the key properties of 8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine?
8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine has a molecular weight of 573.75 g/mol, XLogP of 10.14, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,9,9,9-pentafluoro-N-[5-[(7R,8S,9S,11S,13S,14S)-11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]pentyl]-N-methylnonan-1-amine is sourced from PubChem (CID 91331684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).