N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide

C15H18ClF3N2O2 — CID 108951833

IUPACN'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide
SMILESCC(C)CCNC(=O)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H18ClF3N2O2/c1-9(2)5-6-20-13(22)8-14(23)21-12-7-10(15(17,18)19)3-4-11(12)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyVLUKUPYGEIUQBY-UHFFFAOYSA-N
MW350.77 g/mol
LogP3.85
Rot. Bonds6

About N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide

N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide (PubChem CID 108951833) has the molecular formula C15H18ClF3N2O2 and a molecular weight of 350.77 g/mol. Its IUPAC name is N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide.

Molecular Properties

Compound NameN'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide
PubChem CID108951833
Molecular FormulaC15H18ClF3N2O2
Molecular Weight350.77 g/mol
Exact Mass350.10
IUPAC NameN'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide
SMILESCC(C)CCNC(=O)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H18ClF3N2O2/c1-9(2)5-6-20-13(22)8-14(23)21-12-7-10(15(17,18)19)3-4-11(12)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyVLUKUPYGEIUQBY-UHFFFAOYSA-N
XLogP3.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.77
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methylpropylsulfanyl)acetamide
CID 112779384
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide
CID 108941307
3-[N-acetyl-2-chloro-5-(trifluoromethyl)anilino]-N-(3-methylbutyl)propanamide
CID 113131659
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide
CID 108947865
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]propanediamide
CID 108945653
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109354252
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311806
4-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylbutanamide
CID 80542425
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,3-diphenylpropyl)urea
CID 17087721
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[methylsulfonyl(propan-2-yl)amino]acetamide
CID 113147795

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide?
The IUPAC name of N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide (CID 108951833) is N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide.
What is the SMILES notation for N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide?
The canonical SMILES for N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide is CC(C)CCNC(=O)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide?
The InChIKey is VLUKUPYGEIUQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2O2/c1-9(2)5-6-20-13(22)8-14(23)21-12-7-10(15(17,18)19)3-4-11(12)16/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide?
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide has a molecular weight of 350.77 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide is sourced from PubChem (CID 108951833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).