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

C16H14ClF2NO — CID 43697335

IUPAC4-(chloromethyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(CCl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14ClF2NO/c1-10(13-6-7-14(18)15(19)8-13)20-16(21)12-4-2-11(9-17)3-5-12/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyXUIRNWJJUATQNG-UHFFFAOYSA-N
MW309.74 g/mol
LogP4.19
Rot. Bonds4

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

4-(chloromethyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide (PubChem CID 43697335) has the molecular formula C16H14ClF2NO and a molecular weight of 309.74 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide
PubChem CID43697335
Molecular FormulaC16H14ClF2NO
Molecular Weight309.74 g/mol
Exact Mass309.07
IUPAC Name4-(chloromethyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(CCl)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14ClF2NO/c1-10(13-6-7-14(18)15(19)8-13)20-16(21)12-4-2-11(9-17)3-5-12/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyXUIRNWJJUATQNG-UHFFFAOYSA-N
XLogP4.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-[(1R)-1-(3-fluorophenyl)ethyl]benzamide
CID 81364892
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 25493079
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213221
4-(chloromethyl)-N-[(1R)-1-(2-fluorophenyl)ethyl]benzamide
CID 81380667
4-(difluoromethylsulfonyl)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]benzamide
CID 8795001
4-chloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 9051353
N-[2-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-2-oxoethyl]-4-fluorobenzamide
CID 41176986
N-[1-(3,4-difluorophenyl)ethyl]furan-3-carboxamide
CID 51265265
4-chloro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 4780866
N-(1-chloropropan-2-yl)-3,4-difluorobenzamide
CID 114299407
4-chloro-N-[1-(3,4-difluorophenyl)ethyl]-3-methylsulfonylbenzamide
CID 51150850
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 43697344

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide?
The IUPAC name of 4-(chloromethyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide (CID 43697335) is 4-(chloromethyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide?
The canonical SMILES for 4-(chloromethyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide is CC(NC(=O)c1ccc(CCl)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 4-(chloromethyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide?
The InChIKey is XUIRNWJJUATQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2NO/c1-10(13-6-7-14(18)15(19)8-13)20-16(21)12-4-2-11(9-17)3-5-12/h2-8,10H,9H2,1H3,(H,20,21).
What are the key properties of 4-(chloromethyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide?
4-(chloromethyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide has a molecular weight of 309.74 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[1-(3,4-difluorophenyl)ethyl]benzamide is sourced from PubChem (CID 43697335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).