N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine

C13H19F3N2O — CID 107444522

IUPACN'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESCC(C)(C)NCCNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2O/c1-12(2,3)18-9-8-17-10-4-6-11(7-5-10)19-13(14,15)16/h4-7,17-18H,8-9H2,1-3H3
InChIKeyXIKUJFRJSWXNEE-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.39
Rot. Bonds5

About N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine

N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine (PubChem CID 107444522) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
PubChem CID107444522
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC NameN'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESCC(C)(C)NCCNc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H19F3N2O/c1-12(2,3)18-9-8-17-10-4-6-11(7-5-10)19-13(14,15)16/h4-7,17-18H,8-9H2,1-3H3
InChIKeyXIKUJFRJSWXNEE-UHFFFAOYSA-N
XLogP3.39
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173
N-heptyl-4-(trifluoromethoxy)aniline
CID 43129251
N-(3-methoxypropyl)-4-(trifluoromethoxy)aniline
CID 54935363
N'-tert-butyl-N-(4-ethylphenyl)ethane-1,2-diamine
CID 107444584
N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 83157081
N-tert-butyl-2-methyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62529892
N'-tert-butyl-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806949
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
methyl 2-[4-[2-(tert-butylamino)ethylamino]phenoxy]acetate
CID 107444896
N-pent-4-ynyl-4-(trifluoromethoxy)aniline
CID 113343827
ethane;N-methyl-4-(trifluoromethoxy)aniline
CID 143206092
N-methyl-2-[4-(trifluoromethoxy)phenoxy]ethanamine
CID 18972791

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine (CID 107444522) is N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine is CC(C)(C)NCCNc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The InChIKey is XIKUJFRJSWXNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-12(2,3)18-9-8-17-10-4-6-11(7-5-10)19-13(14,15)16/h4-7,17-18H,8-9H2,1-3H3.
What are the key properties of N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine has a molecular weight of 276.30 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[4-(trifluoromethoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 107444522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).