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

C13H18ClFN2O — CID 65264639

IUPAC3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide
SMILESCC(C)(N)C(C)(C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFN2O/c1-12(2,13(3,4)16)11(18)17-10-6-5-8(15)7-9(10)14/h5-7H,16H2,1-4H3,(H,17,18)
InChIKeyOYXDIHBRINIRBS-UHFFFAOYSA-N
MW272.75 g/mol
LogP3.18
Rot. Bonds3

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

3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide (PubChem CID 65264639) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 g/mol. Its IUPAC name is 3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide.

Molecular Properties

Compound Name3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide
PubChem CID65264639
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC Name3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide
SMILESCC(C)(N)C(C)(C)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C13H18ClFN2O/c1-12(2,13(3,4)16)11(18)17-10-6-5-8(15)7-9(10)14/h5-7H,16H2,1-4H3,(H,17,18)
InChIKeyOYXDIHBRINIRBS-UHFFFAOYSA-N
XLogP3.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-(2-fluoro-4-methylphenyl)-2,2,3-trimethylbutanamide
CID 65264934
(2R)-2-amino-N-(2-chloro-4-fluorophenyl)-3-methylbutanamide
CID 29080421
3-amino-N-(2-chloro-5-iodophenyl)-2,2,3-trimethylbutanamide
CID 114259751
methyl N-(2-chloro-4-fluorophenyl)carbamate
CID 115579852
3-amino-1-(2-chloro-5-fluorophenyl)-2,2,3-trimethylbutan-1-one
CID 105396463
(2S)-2-chloro-N-(2-chloro-4-fluorophenyl)propanamide
CID 2369653
3-amino-2,2,3-trimethyl-N-(2,4,6-trichlorophenyl)butanamide
CID 65264588
3-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64699656
(2-chloro-4-fluorophenyl)thiourea
CID 28888219
5-amino-2-chloro-N-(2-chloro-4-fluorophenyl)benzamide
CID 29079625
3-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-2,2,3-trimethylbutanamide
CID 65264263
3-amino-N-(5-chloroquinolin-8-yl)-2,2,3-trimethylbutanamide
CID 65269986

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide?
The IUPAC name of 3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide (CID 65264639) is 3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide.
What is the SMILES notation for 3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide?
The canonical SMILES for 3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide is CC(C)(N)C(C)(C)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of 3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide?
The InChIKey is OYXDIHBRINIRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-12(2,13(3,4)16)11(18)17-10-6-5-8(15)7-9(10)14/h5-7H,16H2,1-4H3,(H,17,18).
What are the key properties of 3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide?
3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide has a molecular weight of 272.75 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-chloro-4-fluorophenyl)-2,2,3-trimethylbutanamide is sourced from PubChem (CID 65264639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).