N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C17H16F3N — CID 63477361

IUPACN-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESFc1cc(NC2CCCCc3ccccc32)cc(F)c1F
InChIInChI=1S/C17H16F3N/c18-14-9-12(10-15(19)17(14)20)21-16-8-4-2-6-11-5-1-3-7-13(11)16/h1,3,5,7,9-10,16,21H,2,4,6,8H2
InChIKeyRHUDHXXRFZDEQT-UHFFFAOYSA-N
MW291.32 g/mol
LogP4.98
Rot. Bonds2

About N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 63477361) has the molecular formula C17H16F3N and a molecular weight of 291.32 g/mol. Its IUPAC name is N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound NameN-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID63477361
Molecular FormulaC17H16F3N
Molecular Weight291.32 g/mol
Exact Mass291.12
IUPAC NameN-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESFc1cc(NC2CCCCc3ccccc32)cc(F)c1F
InChIInChI=1S/C17H16F3N/c18-14-9-12(10-15(19)17(14)20)21-16-8-4-2-6-11-5-1-3-7-13(11)16/h1,3,5,7,9-10,16,21H,2,4,6,8H2
InChIKeyRHUDHXXRFZDEQT-UHFFFAOYSA-N
XLogP4.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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
2-fluoro-5-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)benzonitrile
CID 63476587
N-(4-fluoro-3-methoxyphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 114838359
N-(3-fluoro-5-methylphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79054379
N-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43119146
2-fluoro-4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzoic acid
CID 115485174
N-(3-iodo-4-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43716262
N-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulen-5-amine
CID 123748338
N-(4-fluoro-2-iodophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79769381
N-(5-bromo-4-fluoro-2-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 107591425
N-(2,4,6-trimethylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63448599
N-(2,4,6-tribromophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63425782

Frequently Asked Questions

What is the IUPAC name of N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 63477361) is N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is Fc1cc(NC2CCCCc3ccccc32)cc(F)c1F.
What is the InChIKey of N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is RHUDHXXRFZDEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N/c18-14-9-12(10-15(19)17(14)20)21-16-8-4-2-6-11-5-1-3-7-13(11)16/h1,3,5,7,9-10,16,21H,2,4,6,8H2.
What are the key properties of N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 291.32 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,5-trifluorophenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 63477361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).