4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline

C21H19BrF8N2 — CID 158916569

IUPAC4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline
SMILESCCCCC(C#Cc1c(F)c(F)c(N)c(F)c1F)CC.Nc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C15H17F4N.C6H2BrF4N/c1-3-5-6-9(4-2)7-8-10-11(16)13(18)15(20)14(19)12(10)17;7-1-2(8)4(10)6(12)5(11)3(1)9/h9H,3-6,20H2,1-2H3;12H2
InChIKeyJHHMBTBZHNKGPS-UHFFFAOYSA-N
MW531.29 g/mol
LogP6.98
Rot. Bonds4

About 4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline

4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline (PubChem CID 158916569) has the molecular formula C21H19BrF8N2 and a molecular weight of 531.29 g/mol. Its IUPAC name is 4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline.

Molecular Properties

Compound Name4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline
PubChem CID158916569
Molecular FormulaC21H19BrF8N2
Molecular Weight531.29 g/mol
Exact Mass530.06
IUPAC Name4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline
SMILESCCCCC(C#Cc1c(F)c(F)c(N)c(F)c1F)CC.Nc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C15H17F4N.C6H2BrF4N/c1-3-5-6-9(4-2)7-8-10-11(16)13(18)15(20)14(19)12(10)17;7-1-2(8)4(10)6(12)5(11)3(1)9/h9H,3-6,20H2,1-2H3;12H2
InChIKeyJHHMBTBZHNKGPS-UHFFFAOYSA-N
XLogP6.98
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.29
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline with MolForge

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Related Compounds

1-bromo-3-ethylhept-1-yne
CID 170897896
1,2,3,4,5-pentafluoro-6-(3-methylpent-1-ynyl)benzene
CID 131983447
5-bromo-6-[(3R)-3-methylhept-1-ynyl]pyridin-2-amine
CID 152957953
dibutyl-ethyl-methylphosphanium
CID 58444360
2,6-dinitro-4-(3-octyltridec-1-ynyl)aniline;3-nitro-5-(3-octyltridec-1-ynyl)benzene-1,2-diamine
CID 161356962
4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline
CID 145157801
2,5-bis(3-propylhept-1-ynyl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 67150399
6-ethyloctadec-4-yne-3,3-diol
CID 150851053
4-(3-decylpentadec-1-ynyl)-2,6-dinitroaniline;11-ethynyltricosane;4-iodo-2,6-dinitroaniline
CID 161100655
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
(1R,2S)-1-amino-1-(3-bromo-2,6-difluorophenyl)hexan-2-ol
CID 171262488
tetrakis(nonan-5-olate);tin(4+)
CID 160574109

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline?
The IUPAC name of 4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline (CID 158916569) is 4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline.
What is the SMILES notation for 4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline?
The canonical SMILES for 4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline is CCCCC(C#Cc1c(F)c(F)c(N)c(F)c1F)CC.Nc1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of 4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline?
The InChIKey is JHHMBTBZHNKGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N.C6H2BrF4N/c1-3-5-6-9(4-2)7-8-10-11(16)13(18)15(20)14(19)12(10)17;7-1-2(8)4(10)6(12)5(11)3(1)9/h9H,3-6,20H2,1-2H3;12H2.
What are the key properties of 4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline?
4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline has a molecular weight of 531.29 g/mol, XLogP of 6.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline is sourced from PubChem (CID 158916569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).