N-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide

C13H21ClF3NO — CID 104622722

IUPACN-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)N(CCCl)C(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H21ClF3NO/c1-9(2)18(8-7-14)12(19)10-5-3-4-6-11(10)13(15,16)17/h9-11H,3-8H2,1-2H3
InChIKeyWZEJQZUTQKOPRL-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.83
Rot. Bonds4

About N-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide

N-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 104622722) has the molecular formula C13H21ClF3NO and a molecular weight of 299.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID104622722
Molecular FormulaC13H21ClF3NO
Molecular Weight299.76 g/mol
Exact Mass299.13
IUPAC NameN-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCC(C)N(CCCl)C(=O)C1CCCCC1C(F)(F)F
InChIInChI=1S/C13H21ClF3NO/c1-9(2)18(8-7-14)12(19)10-5-3-4-6-11(10)13(15,16)17/h9-11H,3-8H2,1-2H3
InChIKeyWZEJQZUTQKOPRL-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 104622722) is N-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide is CC(C)N(CCCl)C(=O)C1CCCCC1C(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is WZEJQZUTQKOPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClF3NO/c1-9(2)18(8-7-14)12(19)10-5-3-4-6-11(10)13(15,16)17/h9-11H,3-8H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
N-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 299.76 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-propan-2-yl-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 104622722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).