1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol

C32H41F6NO — CID 90668869

IUPAC1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol
SMILESCCCCCCCN(CCCCCCC)CC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C32H41F6NO/c1-3-5-7-9-11-17-39(18-12-10-8-6-4-2)22-30(40)29-19-23-13-14-24(31(33,34)35)20-27(23)28-21-25(32(36,37)38)15-16-26(28)29/h13-16,19-21,30,40H,3-12,17-18,22H2,1-2H3
InChIKeyDRBZNRJRVQFPGE-UHFFFAOYSA-N
MW569.67 g/mol
LogP10.31
Rot. Bonds15

About 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol

1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol (PubChem CID 90668869) has the molecular formula C32H41F6NO and a molecular weight of 569.67 g/mol. Its IUPAC name is 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol.

Molecular Properties

Compound Name1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol
PubChem CID90668869
Molecular FormulaC32H41F6NO
Molecular Weight569.67 g/mol
Exact Mass569.31
IUPAC Name1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol
SMILESCCCCCCCN(CCCCCCC)CC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C32H41F6NO/c1-3-5-7-9-11-17-39(18-12-10-8-6-4-2)22-30(40)29-19-23-13-14-24(31(33,34)35)20-27(23)28-21-25(32(36,37)38)15-16-26(28)29/h13-16,19-21,30,40H,3-12,17-18,22H2,1-2H3
InChIKeyDRBZNRJRVQFPGE-UHFFFAOYSA-N
XLogP10.31
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 510.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol?
The IUPAC name of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol (CID 90668869) is 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol.
What is the SMILES notation for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol?
The canonical SMILES for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol is CCCCCCCN(CCCCCCC)CC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol?
The InChIKey is DRBZNRJRVQFPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F6NO/c1-3-5-7-9-11-17-39(18-12-10-8-6-4-2)22-30(40)29-19-23-13-14-24(31(33,34)35)20-27(23)28-21-25(32(36,37)38)15-16-26(28)29/h13-16,19-21,30,40H,3-12,17-18,22H2,1-2H3.
What are the key properties of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol?
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol has a molecular weight of 569.67 g/mol, XLogP of 10.31, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-2-(diheptylamino)ethanol is sourced from PubChem (CID 90668869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).