7,7,8,8,8-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-methyloctan-1-amine

C32H47F6N — CID 91151617

IUPAC7,7,8,8,8-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-methyloctan-1-amine
SMILESCN(CCCCCCC(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/C32H47F6N/c1-30-17-12-16-26(30)28-24(21-23-13-7-8-15-25(23)29(28)27(33)22-30)14-6-5-11-20-39(2)19-10-4-3-9-18-31(34,35)32(36,37)38/h7-8,13,15,24,26-29H,3-6,9-12,14,16-22H2,1-2H3/t24-,26+,27+,28+,29+,30+/m1/s1
InChIKeyBQSRFNSGRXUYLA-MFHFOAAOSA-N
MW559.72 g/mol
LogP9.75
Rot. Bonds13

About 7,7,8,8,8-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-methyloctan-1-amine

7,7,8,8,8-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-methyloctan-1-amine (PubChem CID 91151617) has the molecular formula C32H47F6N and a molecular weight of 559.72 g/mol. Its IUPAC name is 7,7,8,8,8-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-methyloctan-1-amine.

Molecular Properties

Compound Name7,7,8,8,8-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-methyloctan-1-amine
PubChem CID91151617
Molecular FormulaC32H47F6N
Molecular Weight559.72 g/mol
Exact Mass559.36
IUPAC Name7,7,8,8,8-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-methyloctan-1-amine
SMILESCN(CCCCCCC(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/C32H47F6N/c1-30-17-12-16-26(30)28-24(21-23-13-7-8-15-25(23)29(28)27(33)22-30)14-6-5-11-20-39(2)19-10-4-3-9-18-31(34,35)32(36,37)38/h7-8,13,15,24,26-29H,3-6,9-12,14,16-22H2,1-2H3/t24-,26+,27+,28+,29+,30+/m1/s1
InChIKeyBQSRFNSGRXUYLA-MFHFOAAOSA-N
XLogP9.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.72
LogP ≤ 59.75
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 7,7,8,8,8-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-methyloctan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7,8,8,8-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-methyloctan-1-amine?
The IUPAC name of 7,7,8,8,8-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-methyloctan-1-amine (CID 91151617) is 7,7,8,8,8-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-methyloctan-1-amine.
What is the SMILES notation for 7,7,8,8,8-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-methyloctan-1-amine?
The canonical SMILES for 7,7,8,8,8-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-methyloctan-1-amine is CN(CCCCCCC(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 7,7,8,8,8-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-methyloctan-1-amine?
The InChIKey is BQSRFNSGRXUYLA-MFHFOAAOSA-N. The full InChI is InChI=1S/C32H47F6N/c1-30-17-12-16-26(30)28-24(21-23-13-7-8-15-25(23)29(28)27(33)22-30)14-6-5-11-20-39(2)19-10-4-3-9-18-31(34,35)32(36,37)38/h7-8,13,15,24,26-29H,3-6,9-12,14,16-22H2,1-2H3/t24-,26+,27+,28+,29+,30+/m1/s1.
What are the key properties of 7,7,8,8,8-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-methyloctan-1-amine?
7,7,8,8,8-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-methyloctan-1-amine has a molecular weight of 559.72 g/mol, XLogP of 9.75, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,8,8,8-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-methyloctan-1-amine is sourced from PubChem (CID 91151617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).