8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine

C25H47F3N6 — CID 59685767

IUPAC8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine
SMILESCCC(N)C(N)CCC(N)C(CCC(N)C(N)CC)NCc1ccc(C(CC)C(F)(F)F)cc1
InChIInChI=1S/C25H47F3N6/c1-4-18(25(26,27)28)17-9-7-16(8-10-17)15-34-24(14-13-22(32)20(30)6-3)23(33)12-11-21(31)19(29)5-2/h7-10,18-24,34H,4-6,11-15,29-33H2,1-3H3
InChIKeyBUFYPYHQTWDRAK-UHFFFAOYSA-N
MW488.69 g/mol
LogP3.22
Rot. Bonds16

About 8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine

8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine (PubChem CID 59685767) has the molecular formula C25H47F3N6 and a molecular weight of 488.69 g/mol. Its IUPAC name is 8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine.

Molecular Properties

Compound Name8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine
PubChem CID59685767
Molecular FormulaC25H47F3N6
Molecular Weight488.69 g/mol
Exact Mass488.38
IUPAC Name8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine
SMILESCCC(N)C(N)CCC(N)C(CCC(N)C(N)CC)NCc1ccc(C(CC)C(F)(F)F)cc1
InChIInChI=1S/C25H47F3N6/c1-4-18(25(26,27)28)17-9-7-16(8-10-17)15-34-24(14-13-22(32)20(30)6-3)23(33)12-11-21(31)19(29)5-2/h7-10,18-24,34H,4-6,11-15,29-33H2,1-3H3
InChIKeyBUFYPYHQTWDRAK-UHFFFAOYSA-N
XLogP3.22
TPSA142.13 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.69
LogP ≤ 53.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine?
The IUPAC name of 8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine (CID 59685767) is 8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine.
What is the SMILES notation for 8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine?
The canonical SMILES for 8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine is CCC(N)C(N)CCC(N)C(CCC(N)C(N)CC)NCc1ccc(C(CC)C(F)(F)F)cc1.
What is the InChIKey of 8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine?
The InChIKey is BUFYPYHQTWDRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47F3N6/c1-4-18(25(26,27)28)17-9-7-16(8-10-17)15-34-24(14-13-22(32)20(30)6-3)23(33)12-11-21(31)19(29)5-2/h7-10,18-24,34H,4-6,11-15,29-33H2,1-3H3.
What are the key properties of 8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine?
8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine has a molecular weight of 488.69 g/mol, XLogP of 3.22, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[[4-(1,1,1-trifluorobutan-2-yl)phenyl]methyl]tetradecane-3,4,7,8,11,12-hexamine is sourced from PubChem (CID 59685767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).