2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine

C21H26BrF3N2O — CID 168905590

IUPAC2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine
SMILESCC/C(C)=C/N(C)C.Cc1cc(Br)c(N)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11BrF3NO.C7H15N/c1-8-6-12(15)13(19)7-11(8)9-2-4-10(5-3-9)20-14(16,17)18;1-5-7(2)6-8(3)4/h2-7H,19H2,1H3;6H,5H2,1-4H3/b;7-6+
InChIKeyLSNSUABWQPVHKL-UETGHTDLSA-N
MW459.35 g/mol
LogP6.77
Rot. Bonds4

About 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine

2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine (PubChem CID 168905590) has the molecular formula C21H26BrF3N2O and a molecular weight of 459.35 g/mol. Its IUPAC name is 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine.

Molecular Properties

Compound Name2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine
PubChem CID168905590
Molecular FormulaC21H26BrF3N2O
Molecular Weight459.35 g/mol
Exact Mass458.12
IUPAC Name2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine
SMILESCC/C(C)=C/N(C)C.Cc1cc(Br)c(N)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11BrF3NO.C7H15N/c1-8-6-12(15)13(19)7-11(8)9-2-4-10(5-3-9)20-14(16,17)18;1-5-7(2)6-8(3)4/h2-7H,19H2,1H3;6H,5H2,1-4H3/b;7-6+
InChIKeyLSNSUABWQPVHKL-UETGHTDLSA-N
XLogP6.77
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(8-Bromo-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
CID 68735707
2-Bromo-3-(4-methoxyphenyl)-5-(trifluoromethyl)aniline
CID 89404623
2-Bromo-5-[3-(difluoromethoxy)-5-fluorophenyl]aniline
CID 156175531
2-bromo-3-(bromomethyl)-N,6-dimethyl-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904679
5-bromo-N-but-1-ynyl-N,2-dimethyl-3-[4-(trifluoromethoxy)phenyl]aniline
CID 168904728
2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane
CID 168904781
2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine
CID 168904782
2-bromo-3-N,4-dimethyl-3-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine
CID 168904877
2-bromo-4-methyl-3-[[(E)-3-methylpent-2-enylidene]amino]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168904952
2-bromo-4-methyl-3-[(E)-2-methylbut-1-enoxy]-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905253
2-Bromo-4-methyl-3-prop-1-ynoxy-5-[4-(trifluoromethoxy)phenyl]aniline
CID 169942647
3-[(3-Bromo-4-methoxyphenyl)-difluoromethyl]aniline
CID 116840004

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine?
The IUPAC name of 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine (CID 168905590) is 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine.
What is the SMILES notation for 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine?
The canonical SMILES for 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine is CC/C(C)=C/N(C)C.Cc1cc(Br)c(N)cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine?
The InChIKey is LSNSUABWQPVHKL-UETGHTDLSA-N. The full InChI is InChI=1S/C14H11BrF3NO.C7H15N/c1-8-6-12(15)13(19)7-11(8)9-2-4-10(5-3-9)20-14(16,17)18;1-5-7(2)6-8(3)4/h2-7H,19H2,1H3;6H,5H2,1-4H3/b;7-6+.
What are the key properties of 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine?
2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine has a molecular weight of 459.35 g/mol, XLogP of 6.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine is sourced from PubChem (CID 168905590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).