N-(1-chloro-4-methylpentan-3-yl)-3,3,3-trifluoropropanamide

C9H15ClF3NO — CID 106354767

IUPACN-(1-chloro-4-methylpentan-3-yl)-3,3,3-trifluoropropanamide
SMILESCC(C)C(CCCl)NC(=O)CC(F)(F)F
InChIInChI=1S/C9H15ClF3NO/c1-6(2)7(3-4-10)14-8(15)5-9(11,12)13/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyXSWUNUDNQVSPMN-UHFFFAOYSA-N
MW245.67 g/mol
LogP2.71
Rot. Bonds5

About N-(1-chloro-4-methylpentan-3-yl)-3,3,3-trifluoropropanamide

N-(1-chloro-4-methylpentan-3-yl)-3,3,3-trifluoropropanamide (PubChem CID 106354767) has the molecular formula C9H15ClF3NO and a molecular weight of 245.67 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-3-yl)-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-3-yl)-3,3,3-trifluoropropanamide
PubChem CID106354767
Molecular FormulaC9H15ClF3NO
Molecular Weight245.67 g/mol
Exact Mass245.08
IUPAC NameN-(1-chloro-4-methylpentan-3-yl)-3,3,3-trifluoropropanamide
SMILESCC(C)C(CCCl)NC(=O)CC(F)(F)F
InChIInChI=1S/C9H15ClF3NO/c1-6(2)7(3-4-10)14-8(15)5-9(11,12)13/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyXSWUNUDNQVSPMN-UHFFFAOYSA-N
XLogP2.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.67
LogP ≤ 52.71
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-3-yl)-3,3,3-trifluoropropanamide?
The IUPAC name of N-(1-chloro-4-methylpentan-3-yl)-3,3,3-trifluoropropanamide (CID 106354767) is N-(1-chloro-4-methylpentan-3-yl)-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-(1-chloro-4-methylpentan-3-yl)-3,3,3-trifluoropropanamide?
The canonical SMILES for N-(1-chloro-4-methylpentan-3-yl)-3,3,3-trifluoropropanamide is CC(C)C(CCCl)NC(=O)CC(F)(F)F.
What is the InChIKey of N-(1-chloro-4-methylpentan-3-yl)-3,3,3-trifluoropropanamide?
The InChIKey is XSWUNUDNQVSPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClF3NO/c1-6(2)7(3-4-10)14-8(15)5-9(11,12)13/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of N-(1-chloro-4-methylpentan-3-yl)-3,3,3-trifluoropropanamide?
N-(1-chloro-4-methylpentan-3-yl)-3,3,3-trifluoropropanamide has a molecular weight of 245.67 g/mol, XLogP of 2.71, 5 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-3-yl)-3,3,3-trifluoropropanamide is sourced from PubChem (CID 106354767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).