1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine

C30H27F9N6O3 — CID 145052188

IUPAC1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine
SMILESNC(N)(c1ccc(Oc2cc(Oc3ccc(C(N)(N)C(F)(F)F)cc3)cc(Oc3ccc(C(N)(N)C(F)(F)F)cc3)c2)cc1)C(F)(F)F
InChIInChI=1S/C30H27F9N6O3/c31-28(32,33)25(40,41)16-1-7-19(8-2-16)46-22-13-23(47-20-9-3-17(4-10-20)26(42,43)29(34,35)36)15-24(14-22)48-21-11-5-18(6-12-21)27(44,45)30(37,38)39/h1-15H,40-45H2
InChIKeyOOLAXGSCRFULET-UHFFFAOYSA-N
MW690.57 g/mol
LogP5.96
Rot. Bonds9

About 1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine

1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine (PubChem CID 145052188) has the molecular formula C30H27F9N6O3 and a molecular weight of 690.57 g/mol. Its IUPAC name is 1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine.

Molecular Properties

Compound Name1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine
PubChem CID145052188
Molecular FormulaC30H27F9N6O3
Molecular Weight690.57 g/mol
Exact Mass690.20
IUPAC Name1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine
SMILESNC(N)(c1ccc(Oc2cc(Oc3ccc(C(N)(N)C(F)(F)F)cc3)cc(Oc3ccc(C(N)(N)C(F)(F)F)cc3)c2)cc1)C(F)(F)F
InChIInChI=1S/C30H27F9N6O3/c31-28(32,33)25(40,41)16-1-7-19(8-2-16)46-22-13-23(47-20-9-3-17(4-10-20)26(42,43)29(34,35)36)15-24(14-22)48-21-11-5-18(6-12-21)27(44,45)30(37,38)39/h1-15H,40-45H2
InChIKeyOOLAXGSCRFULET-UHFFFAOYSA-N
XLogP5.96
TPSA183.81 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.57
LogP ≤ 55.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine?
The IUPAC name of 1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine (CID 145052188) is 1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine.
What is the SMILES notation for 1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine?
The canonical SMILES for 1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine is NC(N)(c1ccc(Oc2cc(Oc3ccc(C(N)(N)C(F)(F)F)cc3)cc(Oc3ccc(C(N)(N)C(F)(F)F)cc3)c2)cc1)C(F)(F)F.
What is the InChIKey of 1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine?
The InChIKey is OOLAXGSCRFULET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F9N6O3/c31-28(32,33)25(40,41)16-1-7-19(8-2-16)46-22-13-23(47-20-9-3-17(4-10-20)26(42,43)29(34,35)36)15-24(14-22)48-21-11-5-18(6-12-21)27(44,45)30(37,38)39/h1-15H,40-45H2.
What are the key properties of 1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine?
1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine has a molecular weight of 690.57 g/mol, XLogP of 5.96, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis[4-(1,1-diamino-2,2,2-trifluoroethyl)phenoxy]phenoxy]phenyl]-2,2,2-trifluoroethane-1,1-diamine is sourced from PubChem (CID 145052188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).