N-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide

C14H19F3N2O2 — CID 82961312

IUPACN-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide
SMILESCc1ccc(N)cc1NC(=O)CCCOCCC(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-10-4-5-11(18)9-12(10)19-13(20)3-2-7-21-8-6-14(15,16)17/h4-5,9H,2-3,6-8,18H2,1H3,(H,19,20)
InChIKeyXAIWJKKPIFSQPG-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.26
Rot. Bonds7

About N-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide

N-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide (PubChem CID 82961312) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide.

Molecular Properties

Compound NameN-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide
PubChem CID82961312
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC NameN-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide
SMILESCc1ccc(N)cc1NC(=O)CCCOCCC(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-10-4-5-11(18)9-12(10)19-13(20)3-2-7-21-8-6-14(15,16)17/h4-5,9H,2-3,6-8,18H2,1H3,(H,19,20)
InChIKeyXAIWJKKPIFSQPG-UHFFFAOYSA-N
XLogP3.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(5-amino-2-methylphenyl)-4-ethoxybutanamide
CID 16793832
N-(5-amino-2-methylphenyl)-4-(2-phenylethoxy)butanamide
CID 120569249
N-(2-aminophenyl)-4-(3,3,3-trifluoropropoxy)butanamide
CID 82955375
N-(5-amino-2-methylphenyl)-4,4-dimethylpentanamide;hydrochloride
CID 120569223
N-(5-amino-2-methylphenyl)-4-(2-methylphenoxy)butanamide
CID 16793907
N-(5-amino-2-methylphenyl)-4-butan-2-yloxybutanamide
CID 54943854
7-amino-N-(5-amino-2-methylphenyl)heptanamide
CID 122081266
N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61025006
N-(5-amino-2-methylphenyl)-4-[butan-2-yl(methyl)amino]butanamide
CID 43272550
N'-(5-amino-2-methylphenyl)-N-propylpentanediamide
CID 120568724
N-(5-amino-2-methylphenyl)-4-[2-hydroxyethyl(methyl)amino]butanamide
CID 54879460
N-(5-amino-2-methylphenyl)-4-[2-(dimethylamino)ethyl-methylamino]butanamide
CID 63695280

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide?
The IUPAC name of N-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide (CID 82961312) is N-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide.
What is the SMILES notation for N-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide?
The canonical SMILES for N-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide is Cc1ccc(N)cc1NC(=O)CCCOCCC(F)(F)F.
What is the InChIKey of N-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide?
The InChIKey is XAIWJKKPIFSQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-10-4-5-11(18)9-12(10)19-13(20)3-2-7-21-8-6-14(15,16)17/h4-5,9H,2-3,6-8,18H2,1H3,(H,19,20).
What are the key properties of N-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide?
N-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide has a molecular weight of 304.31 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-methylphenyl)-4-(3,3,3-trifluoropropoxy)butanamide is sourced from PubChem (CID 82961312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).