N-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide

C17H14Br2F3NO — CID 11059659

IUPACN-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(N(Cc1cccc(CBr)c1)c1cccc(CBr)c1)C(F)(F)F
InChIInChI=1S/C17H14Br2F3NO/c18-9-12-3-1-5-14(7-12)11-23(16(24)17(20,21)22)15-6-2-4-13(8-15)10-19/h1-8H,9-11H2
InChIKeyPRNUYFLGLAMBNL-UHFFFAOYSA-N
MW465.11 g/mol
LogP5.57
Rot. Bonds5

About N-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide

N-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 11059659) has the molecular formula C17H14Br2F3NO and a molecular weight of 465.11 g/mol. Its IUPAC name is N-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide
PubChem CID11059659
Molecular FormulaC17H14Br2F3NO
Molecular Weight465.11 g/mol
Exact Mass462.94
IUPAC NameN-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(N(Cc1cccc(CBr)c1)c1cccc(CBr)c1)C(F)(F)F
InChIInChI=1S/C17H14Br2F3NO/c18-9-12-3-1-5-14(7-12)11-23(16(24)17(20,21)22)15-6-2-4-13(8-15)10-19/h1-8H,9-11H2
InChIKeyPRNUYFLGLAMBNL-UHFFFAOYSA-N
XLogP5.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.11
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 10946730
N-(3-aminophenyl)-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
CID 23404910
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844
2-[3-(bromomethyl)phenyl]acetamide
CID 151051771
N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
CID 10414650
[4-[(3-phenylmethoxy-4-phenylmethoxycarbonyl-N-(2,2,2-trifluoroacetyl)anilino)methyl]phenyl]boronic acid
CID 142404737
N-[[3-[[bis(trifluoromethylsulfonyl)amino]methyl]phenyl]methyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 126640075
benzyl-(3-hydroxyphenyl)carbamic acid
CID 71093078
2,2,2-trifluoro-N,N-bis(thiophen-2-ylmethyl)acetamide
CID 62490776
pyridin-4-ylmethyl-[3-(trifluoromethyl)phenyl]carbamic acid
CID 66996492
2,2,2-trifluoro-N-[[3-[5-[[(3S)-3-methylpiperazin-1-yl]methyl]thiophen-2-yl]phenyl]methyl]-N-[3-(piperidin-4-ylmethyl)phenyl]acetamide
CID 87269479
3-[(N-carbamoylanilino)methyl]benzoic acid
CID 67799196

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide (CID 11059659) is N-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide is O=C(N(Cc1cccc(CBr)c1)c1cccc(CBr)c1)C(F)(F)F.
What is the InChIKey of N-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is PRNUYFLGLAMBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2F3NO/c18-9-12-3-1-5-14(7-12)11-23(16(24)17(20,21)22)15-6-2-4-13(8-15)10-19/h1-8H,9-11H2.
What are the key properties of N-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide?
N-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 465.11 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)phenyl]-N-[[3-(bromomethyl)phenyl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11059659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).