N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide

C11H17BrF3NO — CID 114314148

IUPACN-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NC1(CBr)CCCCC1
InChIInChI=1S/C11H17BrF3NO/c12-8-10(5-2-1-3-6-10)16-9(17)4-7-11(13,14)15/h1-8H2,(H,16,17)
InChIKeyNCMPDGJPLWTHMJ-UHFFFAOYSA-N
MW316.16 g/mol
LogP3.54
Rot. Bonds4

About N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide

N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide (PubChem CID 114314148) has the molecular formula C11H17BrF3NO and a molecular weight of 316.16 g/mol. Its IUPAC name is N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide
PubChem CID114314148
Molecular FormulaC11H17BrF3NO
Molecular Weight316.16 g/mol
Exact Mass315.04
IUPAC NameN-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)NC1(CBr)CCCCC1
InChIInChI=1S/C11H17BrF3NO/c12-8-10(5-2-1-3-6-10)16-9(17)4-7-11(13,14)15/h1-8H2,(H,16,17)
InChIKeyNCMPDGJPLWTHMJ-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 53.54
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 N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide (CID 114314148) is N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide is O=C(CCC(F)(F)F)NC1(CBr)CCCCC1.
What is the InChIKey of N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide?
The InChIKey is NCMPDGJPLWTHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF3NO/c12-8-10(5-2-1-3-6-10)16-9(17)4-7-11(13,14)15/h1-8H2,(H,16,17).
What are the key properties of N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide?
N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide has a molecular weight of 316.16 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(bromomethyl)cyclohexyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 114314148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).