4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide

C18H30F3NO — CID 55517058

IUPAC4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)C1CCC(C(=O)NC2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C18H30F3NO/c1-17(2,3)13-9-7-12(8-10-13)16(23)22-15-6-4-5-14(11-15)18(19,20)21/h12-15H,4-11H2,1-3H3,(H,22,23)
InChIKeyNAJWTEPCGFKZSU-UHFFFAOYSA-N
MW333.44 g/mol
LogP5.08
Rot. Bonds2

About 4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide

4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide (PubChem CID 55517058) has the molecular formula C18H30F3NO and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide
PubChem CID55517058
Molecular FormulaC18H30F3NO
Molecular Weight333.44 g/mol
Exact Mass333.23
IUPAC Name4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)C1CCC(C(=O)NC2CCCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C18H30F3NO/c1-17(2,3)13-9-7-12(8-10-13)16(23)22-15-6-4-5-14(11-15)18(19,20)21/h12-15H,4-11H2,1-3H3,(H,22,23)
InChIKeyNAJWTEPCGFKZSU-UHFFFAOYSA-N
XLogP5.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.44
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide (CID 55517058) is 4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide is CC(C)(C)C1CCC(C(=O)NC2CCCC(C(F)(F)F)C2)CC1.
What is the InChIKey of 4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide?
The InChIKey is NAJWTEPCGFKZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3NO/c1-17(2,3)13-9-7-12(8-10-13)16(23)22-15-6-4-5-14(11-15)18(19,20)21/h12-15H,4-11H2,1-3H3,(H,22,23).
What are the key properties of 4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide?
4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(trifluoromethyl)cyclohexyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 55517058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).