N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide

C14H21FN2O — CID 63834446

IUPACN-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)Nc1ccc(F)c(N)c1)C(C)(C)C
InChIInChI=1S/C14H21FN2O/c1-9(14(2,3)4)7-13(18)17-10-5-6-11(15)12(16)8-10/h5-6,8-9H,7,16H2,1-4H3,(H,17,18)
InChIKeyLWVCHFAGQRDEPM-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.42
Rot. Bonds3

About N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide

N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide (PubChem CID 63834446) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide
PubChem CID63834446
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC NameN-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide
SMILESCC(CC(=O)Nc1ccc(F)c(N)c1)C(C)(C)C
InChIInChI=1S/C14H21FN2O/c1-9(14(2,3)4)7-13(18)17-10-5-6-11(15)12(16)8-10/h5-6,8-9H,7,16H2,1-4H3,(H,17,18)
InChIKeyLWVCHFAGQRDEPM-UHFFFAOYSA-N
XLogP3.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-carbamothioyl-4-fluorophenyl)-3,4,4-trimethylpentanamide
CID 63832914
N-(3-amino-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 28995368
N-(3-amino-4-fluorophenyl)-3-propan-2-ylsulfanylpropanamide
CID 60885351
N-(3-amino-4-fluorophenyl)-4-(3-methylbutan-2-ylsulfanyl)butanamide
CID 107748717
N-(3-amino-4-fluorophenyl)-2-methylbutanamide
CID 16795322
N-(2-amino-4-bromophenyl)-3,4,4-trimethylpentanamide
CID 63832500
N-(6-fluoro-3-pyridinyl)-3,4,4-trimethylpentanamide
CID 103789664
N-(3-amino-4-fluorophenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 107770467
N-(3-amino-4-fluorophenyl)-2-(3,3-dimethylbutoxy)acetamide
CID 66231993
3-amino-N-(3,4-difluorophenyl)butanamide
CID 60835672
N-(3-acetylphenyl)-3,4,4-trimethylpentanamide
CID 55260812
N-(3-amino-4-fluorophenyl)-3-butan-2-yloxypropanamide
CID 54943572

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide (CID 63834446) is N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide is CC(CC(=O)Nc1ccc(F)c(N)c1)C(C)(C)C.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide?
The InChIKey is LWVCHFAGQRDEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-9(14(2,3)4)7-13(18)17-10-5-6-11(15)12(16)8-10/h5-6,8-9H,7,16H2,1-4H3,(H,17,18).
What are the key properties of N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide?
N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide has a molecular weight of 252.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-3,4,4-trimethylpentanamide is sourced from PubChem (CID 63834446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).