N-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C17H17FIN — CID 79769381

IUPACN-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESFc1ccc(NC2CCCCc3ccccc32)c(I)c1
InChIInChI=1S/C17H17FIN/c18-13-9-10-17(15(19)11-13)20-16-8-4-2-6-12-5-1-3-7-14(12)16/h1,3,5,7,9-11,16,20H,2,4,6,8H2
InChIKeyWIGJOWIHKCYJIB-UHFFFAOYSA-N
MW381.23 g/mol
LogP5.31
Rot. Bonds2

About N-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

N-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 79769381) has the molecular formula C17H17FIN and a molecular weight of 381.23 g/mol. Its IUPAC name is N-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID79769381
Molecular FormulaC17H17FIN
Molecular Weight381.23 g/mol
Exact Mass381.04
IUPAC NameN-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESFc1ccc(NC2CCCCc3ccccc32)c(I)c1
InChIInChI=1S/C17H17FIN/c18-13-9-10-17(15(19)11-13)20-16-8-4-2-6-12-5-1-3-7-14(12)16/h1,3,5,7,9-11,16,20H,2,4,6,8H2
InChIKeyWIGJOWIHKCYJIB-UHFFFAOYSA-N
XLogP5.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.23
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-fluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43438379
N-(4-fluoro-2-iodophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79757846
N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 43119403
N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63477361
N-(5-fluoro-2-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62376615
N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43716262
N-(5-fluoro-2-methylphenyl)-2,3-dihydro-1H-inden-1-amine
CID 43195451
N-(5-bromo-4-fluoro-2-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 107591425
N-cyclohexyl-4-fluoro-2-iodoaniline
CID 79769123
N-(4-fluoro-2-iodophenyl)cyclododecanamine
CID 79759180
N-(2-tert-butylcyclohexyl)-4-fluoro-2-iodoaniline
CID 79769068
N-(3-fluoro-5-methylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79054379

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of N-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 79769381) is N-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for N-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for N-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is Fc1ccc(NC2CCCCc3ccccc32)c(I)c1.
What is the InChIKey of N-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is WIGJOWIHKCYJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FIN/c18-13-9-10-17(15(19)11-13)20-16-8-4-2-6-12-5-1-3-7-14(12)16/h1,3,5,7,9-11,16,20H,2,4,6,8H2.
What are the key properties of N-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
N-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 381.23 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 79769381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).