(1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid

C25H30F3NO2 — CID 118513319

IUPAC(1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCc1cccc2cc3ccccc3c(CN)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N.C2HF3O2/c1-2-3-4-5-6-7-11-18-13-10-14-20-16-19-12-8-9-15-21(19)22(17-24)23(18)20;3-2(4,5)1(6)7/h8-10,12-16H,2-7,11,17,24H2,1H3;(H,6,7)
InChIKeyXGVMCBWCQMDWNF-UHFFFAOYSA-N
MW433.51 g/mol
LogP6.99
Rot. Bonds8

About (1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid

(1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid (PubChem CID 118513319) has the molecular formula C25H30F3NO2 and a molecular weight of 433.51 g/mol. Its IUPAC name is (1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid
PubChem CID118513319
Molecular FormulaC25H30F3NO2
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name(1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCc1cccc2cc3ccccc3c(CN)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H29N.C2HF3O2/c1-2-3-4-5-6-7-11-18-13-10-14-20-16-19-12-8-9-15-21(19)22(17-24)23(18)20;3-2(4,5)1(6)7/h8-10,12-16H,2-7,11,17,24H2,1H3;(H,6,7)
InChIKeyXGVMCBWCQMDWNF-UHFFFAOYSA-N
XLogP6.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-pentylnaphthalen-1-yl)methanamine
CID 57296972
1-tetradecylnaphthalene
CID 14402128
1,2,3-trioctylnaphthalene
CID 20513034
1-dodecylpentacene
CID 141370235
dihydroxy(oxo)phosphanium;1-icosylanthracene
CID 87504793
azane;2,3-dihexylnaphthalene-1-carboxylic acid
CID 70170579
(5S)-1,5-diamino-16-[1-(aminomethyl)naphthalen-2-yl]hexadecan-6-one;2,2,2-trifluoroacetic acid
CID 90238869
3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid
CID 21475806
3,5-dioctadecylnaphthalene-2-carboxylic acid
CID 142668924
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
1-octadecylnaphthalene;sulfuric acid
CID 172709808

Frequently Asked Questions

What is the IUPAC name of (1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid (CID 118513319) is (1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid is CCCCCCCCc1cccc2cc3ccccc3c(CN)c12.O=C(O)C(F)(F)F.
What is the InChIKey of (1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is XGVMCBWCQMDWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N.C2HF3O2/c1-2-3-4-5-6-7-11-18-13-10-14-20-16-19-12-8-9-15-21(19)22(17-24)23(18)20;3-2(4,5)1(6)7/h8-10,12-16H,2-7,11,17,24H2,1H3;(H,6,7).
What are the key properties of (1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid?
(1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 433.51 g/mol, XLogP of 6.99, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-octylanthracen-9-yl)methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118513319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).