N-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine

C35H29FN4O2 — CID 135307126

IUPACN-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine
SMILESCC(NCc1ccc(F)cc1)c1cc2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C35H29FN4O2/c1-25(37-23-26-17-19-31(36)20-18-26)32-21-27-24-38-39(33(27)22-34(32)40(41)42)35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-22,24-25,37H,23H2,1H3
InChIKeyNZYPKLCHKHINJB-UHFFFAOYSA-N
MW556.64 g/mol
LogP7.77
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine

N-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine (PubChem CID 135307126) has the molecular formula C35H29FN4O2 and a molecular weight of 556.64 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine
PubChem CID135307126
Molecular FormulaC35H29FN4O2
Molecular Weight556.64 g/mol
Exact Mass556.23
IUPAC NameN-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine
SMILESCC(NCc1ccc(F)cc1)c1cc2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-]
InChIInChI=1S/C35H29FN4O2/c1-25(37-23-26-17-19-31(36)20-18-26)32-21-27-24-38-39(33(27)22-34(32)40(41)42)35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-22,24-25,37H,23H2,1H3
InChIKeyNZYPKLCHKHINJB-UHFFFAOYSA-N
XLogP7.77
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-bromophenyl)-N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 81378356
1-(4-bromo-2-nitrophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 166390830
N-[(4-fluorophenyl)methyl]-1-phenylethanamine
CID 2758971
N-[(4-fluorophenyl)methyl]-1-naphthalen-1-ylethanamine
CID 43178671
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 61017117
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-2-amine
CID 63012971
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103954453
N-benzyl-1-(2-bromo-4-fluorophenyl)ethanamine
CID 103775782
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 25364114
1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43223840
(1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 103954477
methyl 1-tritylindazole-6-carboxylate
CID 172754699

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine (CID 135307126) is N-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine is CC(NCc1ccc(F)cc1)c1cc2cnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine?
The InChIKey is NZYPKLCHKHINJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN4O2/c1-25(37-23-26-17-19-31(36)20-18-26)32-21-27-24-38-39(33(27)22-34(32)40(41)42)35(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30/h2-22,24-25,37H,23H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine?
N-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine has a molecular weight of 556.64 g/mol, XLogP of 7.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-(6-nitro-1-tritylindazol-5-yl)ethanamine is sourced from PubChem (CID 135307126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).