N'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine

C20H25F3N2 — CID 87717111

IUPACN'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine
SMILESCc1c(F)cc(-c2ccc(CNCCNC(C)(C)C)cc2)c(F)c1F
InChIInChI=1S/C20H25F3N2/c1-13-17(21)11-16(19(23)18(13)22)15-7-5-14(6-8-15)12-24-9-10-25-20(2,3)4/h5-8,11,24-25H,9-10,12H2,1-4H3
InChIKeyONJUQYKGFSWZQB-UHFFFAOYSA-N
MW350.43 g/mol
LogP4.56
Rot. Bonds6

About N'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine

N'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine (PubChem CID 87717111) has the molecular formula C20H25F3N2 and a molecular weight of 350.43 g/mol. Its IUPAC name is N'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine
PubChem CID87717111
Molecular FormulaC20H25F3N2
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC NameN'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine
SMILESCc1c(F)cc(-c2ccc(CNCCNC(C)(C)C)cc2)c(F)c1F
InChIInChI=1S/C20H25F3N2/c1-13-17(21)11-16(19(23)18(13)22)15-7-5-14(6-8-15)12-24-9-10-25-20(2,3)4/h5-8,11,24-25H,9-10,12H2,1-4H3
InChIKeyONJUQYKGFSWZQB-UHFFFAOYSA-N
XLogP4.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N',N'-dimethyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]propane-1,3-diamine
CID 87973113
2-morpholin-4-yl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethanamine
CID 87737293
N'-tert-butyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]ethane-1,2-diamine
CID 20601070
1,3,4-trifluoro-2-methyl-5-(4-propylphenyl)benzene
CID 54541075
N'-tert-butyl-N-[(3-fluoro-4-methylphenyl)methyl]propane-1,3-diamine
CID 113410417
N'-tert-butyl-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54807228
N'-tert-butyl-N-[(2,6-difluorophenyl)methyl]ethane-1,2-diamine
CID 113405352
N-[[4-(2,4,5-trifluorophenyl)phenyl]methyl]ethanamine
CID 115503166
N-[[4-(3-fluoro-2-methylphenyl)phenyl]methyl]ethanamine
CID 115502833
N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine
CID 107444586
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747
2-methyl-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63051342

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine (CID 87717111) is N'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine is Cc1c(F)cc(-c2ccc(CNCCNC(C)(C)C)cc2)c(F)c1F.
What is the InChIKey of N'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine?
The InChIKey is ONJUQYKGFSWZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2/c1-13-17(21)11-16(19(23)18(13)22)15-7-5-14(6-8-15)12-24-9-10-25-20(2,3)4/h5-8,11,24-25H,9-10,12H2,1-4H3.
What are the key properties of N'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine?
N'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine has a molecular weight of 350.43 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[[4-(2,3,5-trifluoro-4-methylphenyl)phenyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 87717111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).