N-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine

C20H18BrF3N2O — CID 139026770

IUPACN-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine
SMILESFC(F)(F)Oc1ccc2[nH]c3c(c2c1)CCCC3NCc1ccc(Br)cc1
InChIInChI=1S/C20H18BrF3N2O/c21-13-6-4-12(5-7-13)11-25-18-3-1-2-15-16-10-14(27-20(22,23)24)8-9-17(16)26-19(15)18/h4-10,18,25-26H,1-3,11H2
InChIKeyGPIMQAFFCZMQFI-UHFFFAOYSA-N
MW439.28 g/mol
LogP6.00
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine

N-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine (PubChem CID 139026770) has the molecular formula C20H18BrF3N2O and a molecular weight of 439.28 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine
PubChem CID139026770
Molecular FormulaC20H18BrF3N2O
Molecular Weight439.28 g/mol
Exact Mass438.06
IUPAC NameN-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine
SMILESFC(F)(F)Oc1ccc2[nH]c3c(c2c1)CCCC3NCc1ccc(Br)cc1
InChIInChI=1S/C20H18BrF3N2O/c21-13-6-4-12(5-7-13)11-25-18-3-1-2-15-16-10-14(27-20(22,23)24)8-9-17(16)26-19(15)18/h4-10,18,25-26H,1-3,11H2
InChIKeyGPIMQAFFCZMQFI-UHFFFAOYSA-N
XLogP6.00
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.28
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine (CID 139026770) is N-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine is FC(F)(F)Oc1ccc2[nH]c3c(c2c1)CCCC3NCc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
The InChIKey is GPIMQAFFCZMQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N2O/c21-13-6-4-12(5-7-13)11-25-18-3-1-2-15-16-10-14(27-20(22,23)24)8-9-17(16)26-19(15)18/h4-10,18,25-26H,1-3,11H2.
What are the key properties of N-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine?
N-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine has a molecular weight of 439.28 g/mol, XLogP of 6.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine is sourced from PubChem (CID 139026770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).