N-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline

C15H13F3IN — CID 162539273

IUPACN-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline
SMILESCN(Cc1ccccc1)c1ccc(C(F)(F)F)cc1I
InChIInChI=1S/C15H13F3IN/c1-20(10-11-5-3-2-4-6-11)14-8-7-12(9-13(14)19)15(16,17)18/h2-9H,10H2,1H3
InChIKeyQACMFTSCICMFPR-UHFFFAOYSA-N
MW391.17 g/mol
LogP4.95
Rot. Bonds3

About N-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline

N-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline (PubChem CID 162539273) has the molecular formula C15H13F3IN and a molecular weight of 391.17 g/mol. Its IUPAC name is N-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline
PubChem CID162539273
Molecular FormulaC15H13F3IN
Molecular Weight391.17 g/mol
Exact Mass391.00
IUPAC NameN-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline
SMILESCN(Cc1ccccc1)c1ccc(C(F)(F)F)cc1I
InChIInChI=1S/C15H13F3IN/c1-20(10-11-5-3-2-4-6-11)14-8-7-12(9-13(14)19)15(16,17)18/h2-9H,10H2,1H3
InChIKeyQACMFTSCICMFPR-UHFFFAOYSA-N
XLogP4.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.17
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-methyl-2-[4-(trifluoromethyl)phenyl]sulfanylaniline
CID 143629102
N-[(3-aminophenyl)methyl]-2-fluoro-N-methyl-4-(trifluoromethyl)aniline
CID 107303897
N-benzyl-2,4-difluoro-N-methylaniline
CID 110454539
N-benzyl-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698347
N-[(2-aminophenyl)methyl]-2-bromo-N-methyl-4-(trifluoromethyl)aniline
CID 115511992
2-iodo-1-N-methyl-1-N-[(3-methylphenyl)methyl]benzene-1,4-diamine
CID 66093340
2-methyl-1-(2-phenylethyl)-4-(trifluoromethyl)benzene
CID 91426393
3-benzamido-4-[benzyl(methyl)amino]benzoic acid
CID 53053003
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
1-N-benzyl-1-N,2-dimethylbenzene-1,4-diamine
CID 43165465
4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053571
N-benzyl-1,1,1-trifluoro-N-methylmethanamine
CID 5167579

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline?
The IUPAC name of N-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline (CID 162539273) is N-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline?
The canonical SMILES for N-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline is CN(Cc1ccccc1)c1ccc(C(F)(F)F)cc1I.
What is the InChIKey of N-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline?
The InChIKey is QACMFTSCICMFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3IN/c1-20(10-11-5-3-2-4-6-11)14-8-7-12(9-13(14)19)15(16,17)18/h2-9H,10H2,1H3.
What are the key properties of N-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline?
N-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline has a molecular weight of 391.17 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-iodo-N-methyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 162539273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).