N-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine

C26H12BrClF5NO — CID 164708846

IUPACN-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine
SMILESFc1c(F)c(F)c(-c2cc3ccc(N(c4ccccc4)c4cc(Cl)cc(Br)c4)cc3o2)c(F)c1F
InChIInChI=1S/C26H12BrClF5NO/c27-14-9-15(28)11-18(10-14)34(16-4-2-1-3-5-16)17-7-6-13-8-20(35-19(13)12-17)21-22(29)24(31)26(33)25(32)23(21)30/h1-12H
InChIKeyOMKPOKNDYZWVMQ-UHFFFAOYSA-N
MW564.74 g/mol
LogP9.68
Rot. Bonds4

About N-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine

N-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine (PubChem CID 164708846) has the molecular formula C26H12BrClF5NO and a molecular weight of 564.74 g/mol. Its IUPAC name is N-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine.

Molecular Properties

Compound NameN-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine
PubChem CID164708846
Molecular FormulaC26H12BrClF5NO
Molecular Weight564.74 g/mol
Exact Mass562.97
IUPAC NameN-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine
SMILESFc1c(F)c(F)c(-c2cc3ccc(N(c4ccccc4)c4cc(Cl)cc(Br)c4)cc3o2)c(F)c1F
InChIInChI=1S/C26H12BrClF5NO/c27-14-9-15(28)11-18(10-14)34(16-4-2-1-3-5-16)17-7-6-13-8-20(35-19(13)12-17)21-22(29)24(31)26(33)25(32)23(21)30/h1-12H
InChIKeyOMKPOKNDYZWVMQ-UHFFFAOYSA-N
XLogP9.68
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(N-phenylanilino)-1-benzofuran-2-yl]benzaldehyde
CID 129115838
5-chloro-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine;1,3-dibromo-5-chlorobenzene;N-phenylaniline;hydrofluoride
CID 163457371
2-(3-bromo-5-chlorophenyl)-1-benzofuran
CID 144661039
4-(1-benzofuran-2-yl)-N,N-diphenylaniline
CID 139080403
3,5-dichloro-N-[4-[4-(N-(3,5-dichlorophenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 67786435
7-N,19-N-bis[6-(1-benzofuran-2-yl)naphthalen-2-yl]-7-N,19-N-diphenyl-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 134560112
N-(3-bromo-5-chlorophenyl)-3-fluoro-4-phenyl-N-(2-phenylphenyl)aniline
CID 177279554
4-[4-(1-benzofuran-2-yl)phenyl]-N-[4-[4-(1-benzofuran-2-yl)phenyl]phenyl]-N-phenylaniline
CID 164744662
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-2-amine
CID 170526137
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 170399711
4-(1-benzofuran-2-yl)-N-phenylaniline;N-[4-(1-benzofuran-2-yl)phenyl]-6-[7-[6-(N-[4-(1-benzofuran-2-yl)phenyl]anilino)naphthalen-2-yl]-[1]benzofuro[5,6-f][1]benzofuran-2-yl]-N-phenylnaphthalen-2-amine;2,7-bis(6-chloronaphthalen-2-yl)-[1]benzofuro[5,6-f][1]benzofuran
CID 160681613
4-(2,3,4,5,6-pentafluorophenyl)-N,N-diphenylaniline
CID 102107695

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine?
The IUPAC name of N-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine (CID 164708846) is N-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine.
What is the SMILES notation for N-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine?
The canonical SMILES for N-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine is Fc1c(F)c(F)c(-c2cc3ccc(N(c4ccccc4)c4cc(Cl)cc(Br)c4)cc3o2)c(F)c1F.
What is the InChIKey of N-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine?
The InChIKey is OMKPOKNDYZWVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12BrClF5NO/c27-14-9-15(28)11-18(10-14)34(16-4-2-1-3-5-16)17-7-6-13-8-20(35-19(13)12-17)21-22(29)24(31)26(33)25(32)23(21)30/h1-12H.
What are the key properties of N-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine?
N-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine has a molecular weight of 564.74 g/mol, XLogP of 9.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chlorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)-N-phenyl-1-benzofuran-6-amine is sourced from PubChem (CID 164708846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).