tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline

C22H35F3N2O4 — CID 158099083

IUPACtert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline
SMILESCCCCCCCCCC(=O)OC(C)(C)C.Cc1cc(N)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C14H28O2.C8H7F3N2O2/c1-5-6-7-8-9-10-11-12-13(15)16-14(2,3)4;1-4-2-6(12)7(13(14)15)3-5(4)8(9,10)11/h5-12H2,1-4H3;2-3H,12H2,1H3
InChIKeyFPAOHIRWMXDEEZ-UHFFFAOYSA-N
MW448.53 g/mol
LogP6.97
Rot. Bonds9

About tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline

tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 158099083) has the molecular formula C22H35F3N2O4 and a molecular weight of 448.53 g/mol. Its IUPAC name is tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Nametert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline
PubChem CID158099083
Molecular FormulaC22H35F3N2O4
Molecular Weight448.53 g/mol
Exact Mass448.25
IUPAC Nametert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline
SMILESCCCCCCCCCC(=O)OC(C)(C)C.Cc1cc(N)c([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C14H28O2.C8H7F3N2O2/c1-5-6-7-8-9-10-11-12-13(15)16-14(2,3)4;1-4-2-6(12)7(13(14)15)3-5(4)8(9,10)11/h5-12H2,1-4H3;2-3H,12H2,1H3
InChIKeyFPAOHIRWMXDEEZ-UHFFFAOYSA-N
XLogP6.97
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl octacosanoate
CID 174872722
tert-butyl 7-(4-ethyl-5-methyl-2-nitroanilino)heptanoate
CID 70920497
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
[2-methyl-1-[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]propan-2-yl] carbamate
CID 150923169
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl octanoate;oxalic acid
CID 175523196
[4-methyl-2-nitro-5-(trifluoromethyl)phenyl]methanol
CID 131328443
2-fluoropropan-2-yl hexadecanoate
CID 175252629

Frequently Asked Questions

What is the IUPAC name of tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline (CID 158099083) is tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline is CCCCCCCCCC(=O)OC(C)(C)C.Cc1cc(N)c([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is FPAOHIRWMXDEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.C8H7F3N2O2/c1-5-6-7-8-9-10-11-12-13(15)16-14(2,3)4;1-4-2-6(12)7(13(14)15)3-5(4)8(9,10)11/h5-12H2,1-4H3;2-3H,12H2,1H3.
What are the key properties of tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline?
tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 448.53 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl decanoate;5-methyl-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 158099083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).