(4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide

C20H22F4N- — CID 158164902

IUPAC(4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide
SMILESCC(C)(C)c1ccc(C[N-]CCc2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C20H22F4N/c1-19(2,3)16-7-4-15(5-8-16)13-25-11-10-14-6-9-17(18(21)12-14)20(22,23)24/h4-9,12H,10-11,13H2,1-3H3/q-1
InChIKeyFWSKBEZVZOXFRP-UHFFFAOYSA-N
MW352.40 g/mol
LogP6.26
Rot. Bonds5

About (4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide

(4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide (PubChem CID 158164902) has the molecular formula C20H22F4N- and a molecular weight of 352.40 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide
PubChem CID158164902
Molecular FormulaC20H22F4N-
Molecular Weight352.40 g/mol
Exact Mass352.17
IUPAC Name(4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide
SMILESCC(C)(C)c1ccc(C[N-]CCc2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C20H22F4N/c1-19(2,3)16-7-4-15(5-8-16)13-25-11-10-14-6-9-17(18(21)12-14)20(22,23)24/h4-9,12H,10-11,13H2,1-3H3/q-1
InChIKeyFWSKBEZVZOXFRP-UHFFFAOYSA-N
XLogP6.26
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentan-3-ol
CID 107290287
ethane;1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 142344458
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propylpropan-1-amine
CID 107290177
3-[3-fluoro-4-(trifluoromethyl)phenyl]propanamide
CID 69353641
(2S)-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]aziridine
CID 162550184
(4-tert-butyl-3-(18F)fluorophenyl)methanamine
CID 59678658
N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine
CID 68882968
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
N-tert-butyl-3-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 107290764
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-5-propyl-1,3-dioxane
CID 20656617
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene
CID 22045572
1-tert-butyl-4-(4-tert-butylphenyl)-2-fluorobenzene
CID 58671884

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide?
The IUPAC name of (4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide (CID 158164902) is (4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide.
What is the SMILES notation for (4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide?
The canonical SMILES for (4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide is CC(C)(C)c1ccc(C[N-]CCc2ccc(C(F)(F)F)c(F)c2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide?
The InChIKey is FWSKBEZVZOXFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N/c1-19(2,3)16-7-4-15(5-8-16)13-25-11-10-14-6-9-17(18(21)12-14)20(22,23)24/h4-9,12H,10-11,13H2,1-3H3/q-1.
What are the key properties of (4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide?
(4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide has a molecular weight of 352.40 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]azanide is sourced from PubChem (CID 158164902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).