N-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C14H10F5NO — CID 115564206

IUPACN-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESFc1c(F)c(F)c(NC2CCCc3occc32)c(F)c1F
InChIInChI=1S/C14H10F5NO/c15-9-10(16)12(18)14(13(19)11(9)17)20-7-2-1-3-8-6(7)4-5-21-8/h4-5,7,20H,1-3H2
InChIKeyKXDRUBMYBSHUCW-UHFFFAOYSA-N
MW303.23 g/mol
LogP4.46
Rot. Bonds2

About N-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine

N-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 115564206) has the molecular formula C14H10F5NO and a molecular weight of 303.23 g/mol. Its IUPAC name is N-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID115564206
Molecular FormulaC14H10F5NO
Molecular Weight303.23 g/mol
Exact Mass303.07
IUPAC NameN-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESFc1c(F)c(F)c(NC2CCCc3occc32)c(F)c1F
InChIInChI=1S/C14H10F5NO/c15-9-10(16)12(18)14(13(19)11(9)17)20-7-2-1-3-8-6(7)4-5-21-8/h4-5,7,20H,1-3H2
InChIKeyKXDRUBMYBSHUCW-UHFFFAOYSA-N
XLogP4.46
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 54.46
H-Bond Donors ≤ 51
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

N-(2-bromo-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 113315137
N-(2-fluoro-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 113315138
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)formamide
CID 64990494
3-(4,5,6,7-tetrahydro-1-benzofuran-4-ylamino)phenol
CID 113315131
N-(3-fluoro-4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466063
N-(2,2-difluoroethyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466646
N-(2-fluoro-4-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466444
N-(2,4-difluoro-5-nitrophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466227
N-cyclopentyloxy-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 83229241
N-(3,5-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115465919
N-[2-(trifluoromethylsulfanyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
CID 115466100
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-1-amine
CID 83007266

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of N-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 115564206) is N-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for N-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine is Fc1c(F)c(F)c(NC2CCCc3occc32)c(F)c1F.
What is the InChIKey of N-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is KXDRUBMYBSHUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5NO/c15-9-10(16)12(18)14(13(19)11(9)17)20-7-2-1-3-8-6(7)4-5-21-8/h4-5,7,20H,1-3H2.
What are the key properties of N-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
N-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 303.23 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 115564206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).