N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline

C15H13BrClF2NO — CID 43758567

IUPACN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline
SMILESCc1c(Cl)cccc1NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C15H13BrClF2NO/c1-9-12(17)3-2-4-13(9)20-8-10-7-11(16)5-6-14(10)21-15(18)19/h2-7,15,20H,8H2,1H3
InChIKeyQGZKNROGOQHPQL-UHFFFAOYSA-N
MW376.63 g/mol
LogP5.62
Rot. Bonds5

About N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline

N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline (PubChem CID 43758567) has the molecular formula C15H13BrClF2NO and a molecular weight of 376.63 g/mol. Its IUPAC name is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline.

Molecular Properties

Compound NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline
PubChem CID43758567
Molecular FormulaC15H13BrClF2NO
Molecular Weight376.63 g/mol
Exact Mass374.98
IUPAC NameN-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline
SMILESCc1c(Cl)cccc1NCc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C15H13BrClF2NO/c1-9-12(17)3-2-4-13(9)20-8-10-7-11(16)5-6-14(10)21-15(18)19/h2-7,15,20H,8H2,1H3
InChIKeyQGZKNROGOQHPQL-UHFFFAOYSA-N
XLogP5.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol
CID 107737625
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylaniline
CID 43765856
3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]aniline
CID 43762816
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline
CID 43764858
2-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-3-chloroaniline
CID 103477881
2,4-dibromo-6-[(3-chloro-2-methylanilino)methyl]phenol
CID 126119657
3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-5-methylaniline
CID 107582286
4-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-2-ethylaniline
CID 81289888
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]hydroxylamine
CID 82686505
2-chloro-N-[[2-(difluoromethoxy)phenyl]methyl]-4-methylaniline
CID 28967609
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(3-bromophenyl)methanamine
CID 61401345
2-bromo-5-chloro-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]aniline
CID 81268813

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline?
The IUPAC name of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline (CID 43758567) is N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline.
What is the SMILES notation for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline?
The canonical SMILES for N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline is Cc1c(Cl)cccc1NCc1cc(Br)ccc1OC(F)F.
What is the InChIKey of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline?
The InChIKey is QGZKNROGOQHPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClF2NO/c1-9-12(17)3-2-4-13(9)20-8-10-7-11(16)5-6-14(10)21-15(18)19/h2-7,15,20H,8H2,1H3.
What are the key properties of N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline?
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-chloro-2-methylaniline has a molecular weight of 376.63 g/mol, XLogP of 5.62, 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-chloro-2-methylaniline is sourced from PubChem (CID 43758567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).