8-fluoro-8-phenylpentacosane-11,13-diamine

C31H57FN2 — CID 67797031

IUPAC8-fluoro-8-phenylpentacosane-11,13-diamine
SMILESCCCCCCCCCCCCC(N)CC(N)CCC(F)(CCCCCCC)c1ccccc1
InChIInChI=1S/C31H57FN2/c1-3-5-7-9-10-11-12-13-14-19-23-29(33)27-30(34)24-26-31(32,25-20-15-8-6-4-2)28-21-17-16-18-22-28/h16-18,21-22,29-30H,3-15,19-20,23-27,33-34H2,1-2H3
InChIKeyDVZQKGNYYRPMNX-UHFFFAOYSA-N
MW476.81 g/mol
LogP9.35
Rot. Bonds23

About 8-fluoro-8-phenylpentacosane-11,13-diamine

8-fluoro-8-phenylpentacosane-11,13-diamine (PubChem CID 67797031) has the molecular formula C31H57FN2 and a molecular weight of 476.81 g/mol. Its IUPAC name is 8-fluoro-8-phenylpentacosane-11,13-diamine.

Molecular Properties

Compound Name8-fluoro-8-phenylpentacosane-11,13-diamine
PubChem CID67797031
Molecular FormulaC31H57FN2
Molecular Weight476.81 g/mol
Exact Mass476.45
IUPAC Name8-fluoro-8-phenylpentacosane-11,13-diamine
SMILESCCCCCCCCCCCCC(N)CC(N)CCC(F)(CCCCCCC)c1ccccc1
InChIInChI=1S/C31H57FN2/c1-3-5-7-9-10-11-12-13-14-19-23-29(33)27-30(34)24-26-31(32,25-20-15-8-6-4-2)28-21-17-16-18-22-28/h16-18,21-22,29-30H,3-15,19-20,23-27,33-34H2,1-2H3
InChIKeyDVZQKGNYYRPMNX-UHFFFAOYSA-N
XLogP9.35
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.81
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-fluoro-8-phenylpentacosane-11,13-diamine with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-2-phenyldodecan-1-amine
CID 115918070
1,1,1-trifluorotetradecan-4-amine
CID 79954086
1,1-difluoroheptylbenzene
CID 12070547
(1,1,1-trifluoro-3-octyl-2-phenyltridecan-2-yl)benzene
CID 151544877
2-methyl-2-phenylnonan-3-amine
CID 63420123
1,1-diphenyldodecan-1-amine
CID 19925745
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254
2,2-diphenyloctadecan-3-amine;hydrochloride
CID 173427037
3-ethyl-3-phenyltricosan-4-amine
CID 21316172
1-tritylsulfanyldodecan-6-amine
CID 23042213
2,2-diphenyloctadecanenitrile
CID 154150395
15-phenylnonacosan-15-ylbenzene
CID 141310981

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-8-phenylpentacosane-11,13-diamine?
The IUPAC name of 8-fluoro-8-phenylpentacosane-11,13-diamine (CID 67797031) is 8-fluoro-8-phenylpentacosane-11,13-diamine.
What is the SMILES notation for 8-fluoro-8-phenylpentacosane-11,13-diamine?
The canonical SMILES for 8-fluoro-8-phenylpentacosane-11,13-diamine is CCCCCCCCCCCCC(N)CC(N)CCC(F)(CCCCCCC)c1ccccc1.
What is the InChIKey of 8-fluoro-8-phenylpentacosane-11,13-diamine?
The InChIKey is DVZQKGNYYRPMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57FN2/c1-3-5-7-9-10-11-12-13-14-19-23-29(33)27-30(34)24-26-31(32,25-20-15-8-6-4-2)28-21-17-16-18-22-28/h16-18,21-22,29-30H,3-15,19-20,23-27,33-34H2,1-2H3.
What are the key properties of 8-fluoro-8-phenylpentacosane-11,13-diamine?
8-fluoro-8-phenylpentacosane-11,13-diamine has a molecular weight of 476.81 g/mol, XLogP of 9.35, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-8-phenylpentacosane-11,13-diamine is sourced from PubChem (CID 67797031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).