5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide

C13H16ClF2NO — CID 43697347

IUPAC5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide
SMILESCC(NC(=O)CCCCCl)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16ClF2NO/c1-9(17-13(18)4-2-3-7-14)10-5-6-11(15)12(16)8-10/h5-6,8-9H,2-4,7H2,1H3,(H,17,18)
InChIKeyBWKJLKZYKNPSFL-UHFFFAOYSA-N
MW275.73 g/mol
LogP3.55
Rot. Bonds6

About 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide

5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide (PubChem CID 43697347) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide.

Molecular Properties

Compound Name5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide
PubChem CID43697347
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide
SMILESCC(NC(=O)CCCCCl)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16ClF2NO/c1-9(17-13(18)4-2-3-7-14)10-5-6-11(15)12(16)8-10/h5-6,8-9H,2-4,7H2,1H3,(H,17,18)
InChIKeyBWKJLKZYKNPSFL-UHFFFAOYSA-N
XLogP3.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(1S)-1-(4-chlorophenyl)ethyl]pentanamide
CID 81352741
5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid
CID 60662108
N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 60630405
N-[1-(3,4-difluorophenyl)ethyl]-4-(propan-2-ylamino)butanamide
CID 60850443
5-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]pentanamide
CID 81356972
N-[1-(3,4-difluorophenyl)ethyl]-3-(propan-2-ylamino)propanamide
CID 54924909
N-[1-(3,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 78778452
4-(4-acetylphenoxy)-N-[1-(3,4-difluorophenyl)ethyl]butanamide
CID 78778582
2-(4-chlorobutanoylamino)-2-(3,4-difluorophenyl)acetic acid
CID 68691787
2-(tert-butylamino)-N-[1-(3,4-difluorophenyl)ethyl]acetamide
CID 47839633
5-chloro-N-[(1R)-1-pyridin-4-ylethyl]pentanamide
CID 81405502
5-chloro-N-[1-(4-propan-2-yloxyphenyl)ethyl]pentanamide
CID 43696732

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide?
The IUPAC name of 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide (CID 43697347) is 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide.
What is the SMILES notation for 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide?
The canonical SMILES for 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide is CC(NC(=O)CCCCCl)c1ccc(F)c(F)c1.
What is the InChIKey of 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide?
The InChIKey is BWKJLKZYKNPSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO/c1-9(17-13(18)4-2-3-7-14)10-5-6-11(15)12(16)8-10/h5-6,8-9H,2-4,7H2,1H3,(H,17,18).
What are the key properties of 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide?
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide has a molecular weight of 275.73 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(3,4-difluorophenyl)ethyl]pentanamide is sourced from PubChem (CID 43697347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).