3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide

C14H20ClFN2O — CID 65266643

IUPAC3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide
SMILESCC(C)(N)C(C)(C)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H20ClFN2O/c1-13(2,14(3,4)17)12(19)18-8-9-5-6-11(16)10(15)7-9/h5-7H,8,17H2,1-4H3,(H,18,19)
InChIKeyWIOQIIVEVBAXET-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.86
Rot. Bonds4

About 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide

3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide (PubChem CID 65266643) has the molecular formula C14H20ClFN2O and a molecular weight of 286.78 g/mol. Its IUPAC name is 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide.

Molecular Properties

Compound Name3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide
PubChem CID65266643
Molecular FormulaC14H20ClFN2O
Molecular Weight286.78 g/mol
Exact Mass286.12
IUPAC Name3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide
SMILESCC(C)(N)C(C)(C)C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H20ClFN2O/c1-13(2,14(3,4)17)12(19)18-8-9-5-6-11(16)10(15)7-9/h5-7H,8,17H2,1-4H3,(H,18,19)
InChIKeyWIOQIIVEVBAXET-UHFFFAOYSA-N
XLogP2.86
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 81489065
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-phenylpropanamide
CID 62538120
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 62539285
(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119707921
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]butanamide
CID 62538443
N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3,3-tetrafluoropropanamide
CID 103733439
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
CID 62538439
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859
N-[(3-chloro-4-fluorophenyl)methyl]-2-oxoacetamide
CID 115166258
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338386
3-amino-N-[(2,5-difluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266703

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide?
The IUPAC name of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide (CID 65266643) is 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide.
What is the SMILES notation for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide?
The canonical SMILES for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide is CC(C)(N)C(C)(C)C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide?
The InChIKey is WIOQIIVEVBAXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O/c1-13(2,14(3,4)17)12(19)18-8-9-5-6-11(16)10(15)7-9/h5-7H,8,17H2,1-4H3,(H,18,19).
What are the key properties of 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide?
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide has a molecular weight of 286.78 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide is sourced from PubChem (CID 65266643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).