2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide

C10H15BrF3NO — CID 107903955

IUPAC2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide
SMILESCC(Br)C(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C10H15BrF3NO/c1-6(11)9(16)15-8-4-2-7(3-5-8)10(12,13)14/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyATGGJTSBLSWCFV-UHFFFAOYSA-N
MW302.13 g/mol
LogP3.01
Rot. Bonds2

About 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide

2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide (PubChem CID 107903955) has the molecular formula C10H15BrF3NO and a molecular weight of 302.13 g/mol. Its IUPAC name is 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide.

Molecular Properties

Compound Name2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide
PubChem CID107903955
Molecular FormulaC10H15BrF3NO
Molecular Weight302.13 g/mol
Exact Mass301.03
IUPAC Name2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide
SMILESCC(Br)C(=O)NC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C10H15BrF3NO/c1-6(11)9(16)15-8-4-2-7(3-5-8)10(12,13)14/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyATGGJTSBLSWCFV-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 53.01
H-Bond Donors ≤ 51
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 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide?
The IUPAC name of 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide (CID 107903955) is 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide.
What is the SMILES notation for 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide?
The canonical SMILES for 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide is CC(Br)C(=O)NC1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide?
The InChIKey is ATGGJTSBLSWCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrF3NO/c1-6(11)9(16)15-8-4-2-7(3-5-8)10(12,13)14/h6-8H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide?
2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide has a molecular weight of 302.13 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(trifluoromethyl)cyclohexyl]propanamide is sourced from PubChem (CID 107903955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).