N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

C12H19F3INO — CID 106846363

IUPACN-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCCCI)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H19F3INO/c13-12(14,15)10-6-2-1-5-9(10)11(18)17-8-4-3-7-16/h9-10H,1-8H2,(H,17,18)
InChIKeyZSZNQKYHZGJTHF-UHFFFAOYSA-N
MW377.19 g/mol
LogP3.69
Rot. Bonds5

About N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 106846363) has the molecular formula C12H19F3INO and a molecular weight of 377.19 g/mol. Its IUPAC name is N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID106846363
Molecular FormulaC12H19F3INO
Molecular Weight377.19 g/mol
Exact Mass377.05
IUPAC NameN-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(NCCCCI)C1CCCCC1C(F)(F)F
InChIInChI=1S/C12H19F3INO/c13-12(14,15)10-6-2-1-5-9(10)11(18)17-8-4-3-7-16/h9-10H,1-8H2,(H,17,18)
InChIKeyZSZNQKYHZGJTHF-UHFFFAOYSA-N
XLogP3.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.19
LogP ≤ 53.69
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 106846363) is N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(NCCCCI)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is ZSZNQKYHZGJTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3INO/c13-12(14,15)10-6-2-1-5-9(10)11(18)17-8-4-3-7-16/h9-10H,1-8H2,(H,17,18).
What are the key properties of N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 377.19 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodobutyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 106846363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).