N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline

C16H16BrF2NO — CID 43761921

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline
SMILESCc1ccc(NCc2cc(Br)ccc2OC(F)F)cc1C
InChIInChI=1S/C16H16BrF2NO/c1-10-3-5-14(7-11(10)2)20-9-12-8-13(17)4-6-15(12)21-16(18)19/h3-8,16,20H,9H2,1-2H3
InChIKeyCZEGSRVIIUNJIO-UHFFFAOYSA-N
MW356.21 g/mol
LogP5.28
Rot. Bonds5

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline (PubChem CID 43761921) has the molecular formula C16H16BrF2NO and a molecular weight of 356.21 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline
PubChem CID43761921
Molecular FormulaC16H16BrF2NO
Molecular Weight356.21 g/mol
Exact Mass355.04
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline
SMILESCc1ccc(NCc2cc(Br)ccc2OC(F)F)cc1C
InChIInChI=1S/C16H16BrF2NO/c1-10-3-5-14(7-11(10)2)20-9-12-8-13(17)4-6-15(12)21-16(18)19/h3-8,16,20H,9H2,1-2H3
InChIKeyCZEGSRVIIUNJIO-UHFFFAOYSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.21
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Bromo-2-((4-methoxyanilino)methyl)phenol
CID 5017914
N-(3-bromo-4-methoxybenzyl)-N-(4-methylphenyl)amine
CID 900364
(E)-3-(5-bromo-2-ethoxyphenyl)-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 44526518
2,3-dihydro-1H-inden-5-yl(2-methoxybenzyl)amine
CID 784090
(3-bromo-4-methoxybenzyl)2,3-dihydro-1H-inden-5-ylamine
CID 784093
4-(5-bromo-2-methoxyphenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3136781
4-[(5-Bromo-2-methoxybenzyl)amino]phenol
CID 833981
(E)-3-(5-bromo-2-methoxyphenyl)-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide
CID 44526096
(E)-3-(5-bromo-2-ethoxyphenyl)-N-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 44526679
N-(5-bromo-2-methoxybenzyl)aniline
CID 781277
(5-Bromo-2-methoxybenzyl)(3-fluorophenyl)amine
CID 784248
1-[(5-Bromo-2-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 1377006

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline (CID 43761921) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline is Cc1ccc(NCc2cc(Br)ccc2OC(F)F)cc1C.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline?
The InChIKey is CZEGSRVIIUNJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NO/c1-10-3-5-14(7-11(10)2)20-9-12-8-13(17)4-6-15(12)21-16(18)19/h3-8,16,20H,9H2,1-2H3.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline has a molecular weight of 356.21 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3,4-dimethylaniline is sourced from PubChem (CID 43761921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).