N-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide

C10H17ClF3NO — CID 114300923

IUPACN-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide
SMILESCC(C)CC(CCl)NC(=O)CCC(F)(F)F
InChIInChI=1S/C10H17ClF3NO/c1-7(2)5-8(6-11)15-9(16)3-4-10(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyJTUAOBVXRIPPJG-UHFFFAOYSA-N
MW259.70 g/mol
LogP3.10
Rot. Bonds6

About N-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide

N-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide (PubChem CID 114300923) has the molecular formula C10H17ClF3NO and a molecular weight of 259.70 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide
PubChem CID114300923
Molecular FormulaC10H17ClF3NO
Molecular Weight259.70 g/mol
Exact Mass259.10
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide
SMILESCC(C)CC(CCl)NC(=O)CCC(F)(F)F
InChIInChI=1S/C10H17ClF3NO/c1-7(2)5-8(6-11)15-9(16)3-4-10(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyJTUAOBVXRIPPJG-UHFFFAOYSA-N
XLogP3.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 53.10
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-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide (CID 114300923) is N-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide is CC(C)CC(CCl)NC(=O)CCC(F)(F)F.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide?
The InChIKey is JTUAOBVXRIPPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClF3NO/c1-7(2)5-8(6-11)15-9(16)3-4-10(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide?
N-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide has a molecular weight of 259.70 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-2-yl)-4,4,4-trifluorobutanamide is sourced from PubChem (CID 114300923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).