2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane

C20H21BrF4N2O — CID 168904781

IUPAC2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane
SMILESCC.CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2F)cc(N)c1Br
InChIInChI=1S/C18H15BrF4N2O.C2H6/c1-4-7-25(3)17-10(2)13(9-15(24)16(17)19)12-6-5-11(8-14(12)20)26-18(21,22)23;1-2/h5-6,8-9H,24H2,1-3H3;1-2H3
InChIKeyHUIBBHJQZDFZFY-UHFFFAOYSA-N
MW461.30 g/mol
LogP6.49
Rot. Bonds3

About 2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane

2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane (PubChem CID 168904781) has the molecular formula C20H21BrF4N2O and a molecular weight of 461.30 g/mol. Its IUPAC name is 2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane.

Molecular Properties

Compound Name2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane
PubChem CID168904781
Molecular FormulaC20H21BrF4N2O
Molecular Weight461.30 g/mol
Exact Mass460.08
IUPAC Name2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane
SMILESCC.CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2F)cc(N)c1Br
InChIInChI=1S/C18H15BrF4N2O.C2H6/c1-4-7-25(3)17-10(2)13(9-15(24)16(17)19)12-6-5-11(8-14(12)20)26-18(21,22)23;1-2/h5-6,8-9H,24H2,1-3H3;1-2H3
InChIKeyHUIBBHJQZDFZFY-UHFFFAOYSA-N
XLogP6.49
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.30
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-ethyl-N,6-dimethyl-N-prop-1-ynyl-5-[4-(trifluoromethoxy)phenyl]aniline;ethane
CID 168904687
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
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
3-N,4-dimethyl-3-N-[(E)-2-methylbut-1-enyl]-5-[4-(trifluoromethoxy)phenyl]benzene-1,3-diamine
CID 168905485
6-Amino-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile;ethane
CID 168905538
6-Amino-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methyl-2-[methyl(prop-1-ynyl)amino]benzonitrile
CID 168905539
2-bromo-3-(bromomethyl)-N-but-2-ynyl-N-(difluoromethyl)-6-methyl-5-[4-(trifluoromethoxy)phenyl]aniline
CID 168905544
2-bromo-4-methyl-5-[4-(trifluoromethoxy)phenyl]aniline;(E)-N,N,2-trimethylbut-1-en-1-amine
CID 168905590
ethane;5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine
CID 168905635
5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine
CID 168905636

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane?
The IUPAC name of 2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane (CID 168904781) is 2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane.
What is the SMILES notation for 2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane?
The canonical SMILES for 2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane is CC.CC#CN(C)c1c(C)c(-c2ccc(OC(F)(F)F)cc2F)cc(N)c1Br.
What is the InChIKey of 2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane?
The InChIKey is HUIBBHJQZDFZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF4N2O.C2H6/c1-4-7-25(3)17-10(2)13(9-15(24)16(17)19)12-6-5-11(8-14(12)20)26-18(21,22)23;1-2/h5-6,8-9H,24H2,1-3H3;1-2H3.
What are the key properties of 2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane?
2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane has a molecular weight of 461.30 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-N,4-dimethyl-3-N-prop-1-ynylbenzene-1,3-diamine;ethane is sourced from PubChem (CID 168904781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).