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

C31H41F3INO — CID 90668919

IUPAC2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol
SMILESCCCCCCCN(CCCCCCC)CC(O)c1cc2ccc(I)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C31H41F3INO/c1-3-5-7-9-11-17-36(18-12-10-8-6-4-2)22-30(37)29-19-23-13-15-25(35)21-27(23)28-20-24(31(32,33)34)14-16-26(28)29/h13-16,19-21,30,37H,3-12,17-18,22H2,1-2H3
InChIKeyQPSLOQHVRJHCEX-UHFFFAOYSA-N
MW627.57 g/mol
LogP9.89
Rot. Bonds15

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

2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol (PubChem CID 90668919) has the molecular formula C31H41F3INO and a molecular weight of 627.57 g/mol. Its IUPAC name is 2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol.

Molecular Properties

Compound Name2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol
PubChem CID90668919
Molecular FormulaC31H41F3INO
Molecular Weight627.57 g/mol
Exact Mass627.22
IUPAC Name2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol
SMILESCCCCCCCN(CCCCCCC)CC(O)c1cc2ccc(I)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C31H41F3INO/c1-3-5-7-9-11-17-36(18-12-10-8-6-4-2)22-30(37)29-19-23-13-15-25(35)21-27(23)28-20-24(31(32,33)34)14-16-26(28)29/h13-16,19-21,30,37H,3-12,17-18,22H2,1-2H3
InChIKeyQPSLOQHVRJHCEX-UHFFFAOYSA-N
XLogP9.89
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.57
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol?
The IUPAC name of 2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol (CID 90668919) is 2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol.
What is the SMILES notation for 2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol?
The canonical SMILES for 2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol is CCCCCCCN(CCCCCCC)CC(O)c1cc2ccc(I)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol?
The InChIKey is QPSLOQHVRJHCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3INO/c1-3-5-7-9-11-17-36(18-12-10-8-6-4-2)22-30(37)29-19-23-13-15-25(35)21-27(23)28-20-24(31(32,33)34)14-16-26(28)29/h13-16,19-21,30,37H,3-12,17-18,22H2,1-2H3.
What are the key properties of 2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol?
2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol has a molecular weight of 627.57 g/mol, XLogP of 9.89, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diheptylamino)-1-[3-iodo-6-(trifluoromethyl)phenanthren-9-yl]ethanol is sourced from PubChem (CID 90668919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).