3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid

C22H34F3N5O3 — CID 69435724

IUPAC3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCc1ccc(CCC(N)CC(O)c2nn[nH]n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N5O.C2HF3O2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(21)15-19(26)20-22-24-25-23-20;3-2(4,5)1(6)7/h9-12,18-19,26H,2-8,13-15,21H2,1H3,(H,22,23,24,25);(H,6,7)
InChIKeyLQCOHVWTYPNOLF-UHFFFAOYSA-N
MW473.54 g/mol
LogP4.12
Rot. Bonds13

About 3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid

3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 69435724) has the molecular formula C22H34F3N5O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID69435724
Molecular FormulaC22H34F3N5O3
Molecular Weight473.54 g/mol
Exact Mass473.26
IUPAC Name3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid
SMILESCCCCCCCCc1ccc(CCC(N)CC(O)c2nn[nH]n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H33N5O.C2HF3O2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(21)15-19(26)20-22-24-25-23-20;3-2(4,5)1(6)7/h9-12,18-19,26H,2-8,13-15,21H2,1H3,(H,22,23,24,25);(H,6,7)
InChIKeyLQCOHVWTYPNOLF-UHFFFAOYSA-N
XLogP4.12
TPSA138.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-5-(4-octylphenyl)pentanoyl]-trihydroxyphosphanium
CID 91932974
2-amino-4-(4-octylphenyl)butan-1-ol;hydrochloride
CID 10064205
hexane-2,4-diol;bis(4-hexylbenzoic acid)
CID 121293587
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
4-amino-6-hydroxy-1-(4-octylphenyl)hexan-3-one
CID 58507002
(2S)-2-amino-3-(4-hexylphenyl)propan-1-ol
CID 66563404
(2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-[2-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]ethyl]octanoic acid
CID 135756426
methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride
CID 22618877
(3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide
CID 70668692
(2S,3S)-2-amino-3-hydroxy-N-(4-octylphenyl)butanamide
CID 45483299
3-[4-(4-heptylphenyl)phenyl]propanoic acid
CID 21182264
(2S)-2-amino-3-(4-undecylphenyl)propan-1-ol;hydrochloride
CID 66563411

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid (CID 69435724) is 3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid is CCCCCCCCc1ccc(CCC(N)CC(O)c2nn[nH]n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is LQCOHVWTYPNOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.C2HF3O2/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)13-14-18(21)15-19(26)20-22-24-25-23-20;3-2(4,5)1(6)7/h9-12,18-19,26H,2-8,13-15,21H2,1H3,(H,22,23,24,25);(H,6,7).
What are the key properties of 3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid?
3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 473.54 g/mol, XLogP of 4.12, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-octylphenyl)-1-(2H-tetrazol-5-yl)pentan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69435724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).