N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline

C26H31FIN — CID 142315170

IUPACN-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline
SMILESCC(C)(C)C1=CC=C(N(c2ccc(C(C)(C)C)cc2)c2cc(F)cc(I)c2)CC1
InChIInChI=1S/C26H31FIN/c1-25(2,3)18-7-11-22(12-8-18)29(24-16-20(27)15-21(28)17-24)23-13-9-19(10-14-23)26(4,5)6/h7-9,11-13,15-17H,10,14H2,1-6H3
InChIKeyNOYIUOTUUMQYMN-UHFFFAOYSA-N
MW503.44 g/mol
LogP8.52
Rot. Bonds3

About N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline

N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline (PubChem CID 142315170) has the molecular formula C26H31FIN and a molecular weight of 503.44 g/mol. Its IUPAC name is N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline.

Molecular Properties

Compound NameN-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline
PubChem CID142315170
Molecular FormulaC26H31FIN
Molecular Weight503.44 g/mol
Exact Mass503.15
IUPAC NameN-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline
SMILESCC(C)(C)C1=CC=C(N(c2ccc(C(C)(C)C)cc2)c2cc(F)cc(I)c2)CC1
InChIInChI=1S/C26H31FIN/c1-25(2,3)18-7-11-22(12-8-18)29(24-16-20(27)15-21(28)17-24)23-13-9-19(10-14-23)26(4,5)6/h7-9,11-13,15-17H,10,14H2,1-6H3
InChIKeyNOYIUOTUUMQYMN-UHFFFAOYSA-N
XLogP8.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline?
The IUPAC name of N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline (CID 142315170) is N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline.
What is the SMILES notation for N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline?
The canonical SMILES for N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline is CC(C)(C)C1=CC=C(N(c2ccc(C(C)(C)C)cc2)c2cc(F)cc(I)c2)CC1.
What is the InChIKey of N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline?
The InChIKey is NOYIUOTUUMQYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FIN/c1-25(2,3)18-7-11-22(12-8-18)29(24-16-20(27)15-21(28)17-24)23-13-9-19(10-14-23)26(4,5)6/h7-9,11-13,15-17H,10,14H2,1-6H3.
What are the key properties of N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline?
N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline has a molecular weight of 503.44 g/mol, XLogP of 8.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylcyclohexa-1,3-dien-1-yl)-N-(4-tert-butylphenyl)-3-fluoro-5-iodoaniline is sourced from PubChem (CID 142315170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).