N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide

C13H17F2NO — CID 78778452

IUPACN-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO/c1-8(2)6-13(17)16-9(3)10-4-5-11(14)12(15)7-10/h4-5,7-9H,6H2,1-3H3,(H,16,17)
InChIKeyMWGAVNJJGHCMGF-UHFFFAOYSA-N
MW241.28 g/mol
LogP3.19
Rot. Bonds4

About N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide

N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide (PubChem CID 78778452) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
PubChem CID78778452
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(C)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO/c1-8(2)6-13(17)16-9(3)10-4-5-11(14)12(15)7-10/h4-5,7-9H,6H2,1-3H3,(H,16,17)
InChIKeyMWGAVNJJGHCMGF-UHFFFAOYSA-N
XLogP3.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[1-(3,4-difluorophenyl)ethyl]-3-phenylbutanamide
CID 43000604
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 51650211
2-(tert-butylamino)-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 47839633
N-[1-(3,4-difluorophenyl)ethyl]-2-phenylacetamide
CID 112764194
N-[1-(3,4-difluorophenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 54924909
5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid
CID 60662108
(3S)-3-(carbamoylamino)-N-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-phenylpropanamide
CID 26082762
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide
CID 43697347
N-[1-(3,4-difluorophenyl)ethyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111432741
3-methyl-N-[(1R)-1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 51968699
2-[1-(3,4-difluorophenyl)ethylamino]-N-propan-2-ylacetamide
CID 43398099

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide (CID 78778452) is N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide is CC(C)CC(=O)NC(C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide?
The InChIKey is MWGAVNJJGHCMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-8(2)6-13(17)16-9(3)10-4-5-11(14)12(15)7-10/h4-5,7-9H,6H2,1-3H3,(H,16,17).
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide?
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide has a molecular weight of 241.28 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 78778452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).