5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol

C42H56F3NO3 — CID 162053716

IUPAC5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(NCCCCC(=O)O)cc1.CCC(C)c1cccc2ccccc12
InChIInChI=1S/C15H23NO2.C14H16.C13H17F3O/c1-3-12(2)13-7-9-14(10-8-13)16-11-5-4-6-15(17)18;1-3-11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h7-10,12,16H,3-6,11H2,1-2H3,(H,17,18);4-11H,3H2,1-2H3;5-9,17H,4H2,1-3H3
InChIKeyYYWUYRFRUZOKJX-UHFFFAOYSA-N
MW679.91 g/mol
LogP12.19
Rot. Bonds13

About 5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol

5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 162053716) has the molecular formula C42H56F3NO3 and a molecular weight of 679.91 g/mol. Its IUPAC name is 5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID162053716
Molecular FormulaC42H56F3NO3
Molecular Weight679.91 g/mol
Exact Mass679.42
IUPAC Name5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(NCCCCC(=O)O)cc1.CCC(C)c1cccc2ccccc12
InChIInChI=1S/C15H23NO2.C14H16.C13H17F3O/c1-3-12(2)13-7-9-14(10-8-13)16-11-5-4-6-15(17)18;1-3-11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h7-10,12,16H,3-6,11H2,1-2H3,(H,17,18);4-11H,3H2,1-2H3;5-9,17H,4H2,1-3H3
InChIKeyYYWUYRFRUZOKJX-UHFFFAOYSA-N
XLogP12.19
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.91
LogP ≤ 512.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

2-methylbutan-2-yl 5-(4-butan-2-ylanilino)pentanoate
CID 118099311
1-[(2R)-butan-2-yl]naphthalene;pentane
CID 142150914
5-anilinopentanoic acid
CID 28972030
2,2,2-trifluoroethyl 4-(4-butan-2-ylanilino)butanoate
CID 121308537
methoxymethyl 4-(4-butan-2-ylanilino)butanoate
CID 121308556
5-(naphthalen-2-ylamino)pentanoic acid
CID 28972022
3-[4-[(2R)-butan-2-yl]anilino]-1-(4-methoxyphenyl)propan-1-one
CID 41098265
3-naphthalen-1-ylbutanoic acid
CID 43211329
6-(naphthalen-2-ylamino)hexanoic acid
CID 14979105
4-benzamido-N-(4-butan-2-ylphenyl)benzamide
CID 17153198
3-(4-butan-2-ylphenyl)-3,3-difluoropropanoic acid
CID 116838338
5-(4-methoxy-3-propan-2-ylanilino)pentanoic acid
CID 115218860

Frequently Asked Questions

What is the IUPAC name of 5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol (CID 162053716) is 5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol is CCC(C)c1ccc(C(C)(O)C(F)(F)F)cc1.CCC(C)c1ccc(NCCCCC(=O)O)cc1.CCC(C)c1cccc2ccccc12.
What is the InChIKey of 5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is YYWUYRFRUZOKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2.C14H16.C13H17F3O/c1-3-12(2)13-7-9-14(10-8-13)16-11-5-4-6-15(17)18;1-3-11(2)13-10-6-8-12-7-4-5-9-14(12)13;1-4-9(2)10-5-7-11(8-6-10)12(3,17)13(14,15)16/h7-10,12,16H,3-6,11H2,1-2H3,(H,17,18);4-11H,3H2,1-2H3;5-9,17H,4H2,1-3H3.
What are the key properties of 5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol?
5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 679.91 g/mol, XLogP of 12.19, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butan-2-ylanilino)pentanoic acid;1-butan-2-ylnaphthalene;2-(4-butan-2-ylphenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 162053716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).