N-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide

C16H28F3NO — CID 55824950

IUPACN-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCCCCCC(C)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H28F3NO/c1-3-4-5-6-8-12(2)20-15(21)13-9-7-10-14(11-13)16(17,18)19/h12-14H,3-11H2,1-2H3,(H,20,21)
InChIKeyXKEOBLJEXWNDCR-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.83
Rot. Bonds7

About N-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide

N-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 55824950) has the molecular formula C16H28F3NO and a molecular weight of 307.40 g/mol. Its IUPAC name is N-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID55824950
Molecular FormulaC16H28F3NO
Molecular Weight307.40 g/mol
Exact Mass307.21
IUPAC NameN-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCCCCCC(C)NC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H28F3NO/c1-3-4-5-6-8-12(2)20-15(21)13-9-7-10-14(11-13)16(17,18)19/h12-14H,3-11H2,1-2H3,(H,20,21)
InChIKeyXKEOBLJEXWNDCR-UHFFFAOYSA-N
XLogP4.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 55824950) is N-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide is CCCCCCC(C)NC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is XKEOBLJEXWNDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3NO/c1-3-4-5-6-8-12(2)20-15(21)13-9-7-10-14(11-13)16(17,18)19/h12-14H,3-11H2,1-2H3,(H,20,21).
What are the key properties of N-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide?
N-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 307.40 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-2-yl-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 55824950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).