N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide

C16H14ClF2NO — CID 74554933

IUPACN-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide
SMILESO=C(NC(CCl)Cc1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14ClF2NO/c17-10-13(8-11-4-2-1-3-5-11)20-16(21)12-6-7-14(18)15(19)9-12/h1-7,9,13H,8,10H2,(H,20,21)
InChIKeyKFGSBGMTGXLZHV-UHFFFAOYSA-N
MW309.74 g/mol
LogP3.54
Rot. Bonds5

About N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide

N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide (PubChem CID 74554933) has the molecular formula C16H14ClF2NO and a molecular weight of 309.74 g/mol. Its IUPAC name is N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide
PubChem CID74554933
Molecular FormulaC16H14ClF2NO
Molecular Weight309.74 g/mol
Exact Mass309.07
IUPAC NameN-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide
SMILESO=C(NC(CCl)Cc1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C16H14ClF2NO/c17-10-13(8-11-4-2-1-3-5-11)20-16(21)12-6-7-14(18)15(19)9-12/h1-7,9,13H,8,10H2,(H,20,21)
InChIKeyKFGSBGMTGXLZHV-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.74
LogP ≤ 53.54
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

N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide
CID 114294264
4-bromo-3-chloro-N-(1-chloro-3-phenylpropan-2-yl)benzamide
CID 114300309
N-(1-chloro-3-phenylpropan-2-yl)-3-hydroxybenzamide
CID 114300288
3-chloro-4-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 82877236
3-bromo-N-(1-chloro-3-phenylpropan-2-yl)benzamide
CID 114300382
methyl (2S)-2-[(3,4-difluorobenzoyl)amino]-3-phenylpropanoate
CID 38031742
3-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-methylbenzamide
CID 107861214
N-(1-chloro-3-phenylpropan-2-yl)-3-methoxybenzamide
CID 74554915
N-(1-chloropropan-2-yl)-3,4-difluorobenzamide
CID 114299407
N-benzyl-3,4-difluorobenzamide
CID 1294460
3-chloro-N-(1-chloro-3-phenylpropan-2-yl)-2-fluorobenzamide
CID 114300401
3-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 39086919

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide?
The IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide (CID 74554933) is N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide.
What is the SMILES notation for N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide?
The canonical SMILES for N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide is O=C(NC(CCl)Cc1ccccc1)c1ccc(F)c(F)c1.
What is the InChIKey of N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide?
The InChIKey is KFGSBGMTGXLZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2NO/c17-10-13(8-11-4-2-1-3-5-11)20-16(21)12-6-7-14(18)15(19)9-12/h1-7,9,13H,8,10H2,(H,20,21).
What are the key properties of N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide?
N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide has a molecular weight of 309.74 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide is sourced from PubChem (CID 74554933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).