1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine

C21H17F12N — CID 89359949

IUPAC1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine
SMILESCNC(C1=CC2Cc3ccccc3C2C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C21H17F12N/c1-34-15(11-6-7-14-12(9-11)8-10-4-2-3-5-13(10)14)17(24,25)19(28,29)21(32,33)20(30,31)18(26,27)16(22)23/h2-7,9,12,14-16,34H,8H2,1H3
InChIKeyIJNFQVWIBYXNJH-UHFFFAOYSA-N
MW511.35 g/mol
LogP6.47
Rot. Bonds8

About 1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine

1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine (PubChem CID 89359949) has the molecular formula C21H17F12N and a molecular weight of 511.35 g/mol. Its IUPAC name is 1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine.

Molecular Properties

Compound Name1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine
PubChem CID89359949
Molecular FormulaC21H17F12N
Molecular Weight511.35 g/mol
Exact Mass511.12
IUPAC Name1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine
SMILESCNC(C1=CC2Cc3ccccc3C2C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C21H17F12N/c1-34-15(11-6-7-14-12(9-11)8-10-4-2-3-5-13(10)14)17(24,25)19(28,29)21(32,33)20(30,31)18(26,27)16(22)23/h2-7,9,12,14-16,34H,8H2,1H3
InChIKeyIJNFQVWIBYXNJH-UHFFFAOYSA-N
XLogP6.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.35
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine?
The IUPAC name of 1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine (CID 89359949) is 1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine.
What is the SMILES notation for 1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine?
The canonical SMILES for 1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine is CNC(C1=CC2Cc3ccccc3C2C=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine?
The InChIKey is IJNFQVWIBYXNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F12N/c1-34-15(11-6-7-14-12(9-11)8-10-4-2-3-5-13(10)14)17(24,25)19(28,29)21(32,33)20(30,31)18(26,27)16(22)23/h2-7,9,12,14-16,34H,8H2,1H3.
What are the key properties of 1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine?
1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine has a molecular weight of 511.35 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9a-dihydro-4aH-fluoren-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-N-methylheptan-1-amine is sourced from PubChem (CID 89359949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).