4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine

C16H17F3N2O — CID 59820952

IUPAC4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine
SMILESCc1cc(N(C)C)c(-c2ccc(OC(F)(F)F)cc2)cc1N
InChIInChI=1S/C16H17F3N2O/c1-10-8-15(21(2)3)13(9-14(10)20)11-4-6-12(7-5-11)22-16(17,18)19/h4-9H,20H2,1-3H3
InChIKeyURIILAAAOJDSCS-UHFFFAOYSA-N
MW310.32 g/mol
LogP4.21
Rot. Bonds3

About 4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine

4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine (PubChem CID 59820952) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is 4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine
PubChem CID59820952
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine
SMILESCc1cc(N(C)C)c(-c2ccc(OC(F)(F)F)cc2)cc1N
InChIInChI=1S/C16H17F3N2O/c1-10-8-15(21(2)3)13(9-14(10)20)11-4-6-12(7-5-11)22-16(17,18)19/h4-9H,20H2,1-3H3
InChIKeyURIILAAAOJDSCS-UHFFFAOYSA-N
XLogP4.21
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 171916719
4-fluoro-N,N-dimethyl-2-[4-(trifluoromethoxy)phenyl]aniline
CID 166640991
5-chloro-N,N-dimethyl-2-[4-(trifluoromethoxy)phenyl]aniline
CID 118813118
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467
1-N,1-N-dimethyl-4-(trifluoromethoxy)benzene-1,2-diamine
CID 171121684
3-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912465
2-(4-methylphenyl)-5-(trifluoromethoxy)aniline
CID 146015319
2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine
CID 168905590
methanamine;1-methyl-4-(trifluoromethoxy)benzene
CID 142968815
2-fluoro-N,N-dimethyl-5-(trifluoromethoxy)aniline
CID 118824858
methyl 2-[4-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 24951963
1-[4-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]ethanone
CID 172649659

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine (CID 59820952) is 4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine is Cc1cc(N(C)C)c(-c2ccc(OC(F)(F)F)cc2)cc1N.
What is the InChIKey of 4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine?
The InChIKey is URIILAAAOJDSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-10-8-15(21(2)3)13(9-14(10)20)11-4-6-12(7-5-11)22-16(17,18)19/h4-9H,20H2,1-3H3.
What are the key properties of 4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine?
4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine has a molecular weight of 310.32 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N,2-trimethyl-5-[4-(trifluoromethoxy)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 59820952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).