N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C14H23F3INO — CID 107848446

IUPACN-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCCCCCI)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H23F3INO/c15-14(16,17)12-8-4-3-7-11(12)13(20)19-10-6-2-1-5-9-18/h11-12H,1-10H2,(H,19,20)
InChIKeyYUXHTSGNRFUKGX-UHFFFAOYSA-N
MW405.24 g/mol
LogP4.47
Rot. Bonds7

About N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 107848446) has the molecular formula C14H23F3INO and a molecular weight of 405.24 g/mol. Its IUPAC name is N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID107848446
Molecular FormulaC14H23F3INO
Molecular Weight405.24 g/mol
Exact Mass405.08
IUPAC NameN-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCCCCCI)C1CCCCC1C(F)(F)F
InChIInChI=1S/C14H23F3INO/c15-14(16,17)12-8-4-3-7-11(12)13(20)19-10-6-2-1-5-9-18/h11-12H,1-10H2,(H,19,20)
InChIKeyYUXHTSGNRFUKGX-UHFFFAOYSA-N
XLogP4.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide 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-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 107848446) is N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NCCCCCCI)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is YUXHTSGNRFUKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3INO/c15-14(16,17)12-8-4-3-7-11(12)13(20)19-10-6-2-1-5-9-18/h11-12H,1-10H2,(H,19,20).
What are the key properties of N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 405.24 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-iodohexyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 107848446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).