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

C14H10BrClF3NO — CID 65436714

IUPAC4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline
SMILESFc1cc(NCc2cc(Cl)ccc2OC(F)F)ccc1Br
InChIInChI=1S/C14H10BrClF3NO/c15-11-3-2-10(6-12(11)17)20-7-8-5-9(16)1-4-13(8)21-14(18)19/h1-6,14,20H,7H2
InChIKeyGMBYYGNWCOJLLE-UHFFFAOYSA-N
MW380.59 g/mol
LogP5.46
Rot. Bonds5

About 4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline

4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline (PubChem CID 65436714) has the molecular formula C14H10BrClF3NO and a molecular weight of 380.59 g/mol. Its IUPAC name is 4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline
PubChem CID65436714
Molecular FormulaC14H10BrClF3NO
Molecular Weight380.59 g/mol
Exact Mass378.96
IUPAC Name4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline
SMILESFc1cc(NCc2cc(Cl)ccc2OC(F)F)ccc1Br
InChIInChI=1S/C14H10BrClF3NO/c15-11-3-2-10(6-12(11)17)20-7-8-5-9(16)1-4-13(8)21-14(18)19/h1-6,14,20H,7H2
InChIKeyGMBYYGNWCOJLLE-UHFFFAOYSA-N
XLogP5.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.59
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline
CID 63478583
2-bromo-5-chloro-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]aniline
CID 81268813
N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114842079
2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]phenol
CID 107678079
N-[(2-bromo-5-chlorophenyl)methyl]-4-chloro-3-fluoroaniline
CID 66159137
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
N-[(2-bromo-5-chlorophenyl)methyl]-2-(difluoromethoxy)aniline
CID 66158683
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 43410818
N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114452668
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline
CID 43425414
3-bromo-N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]aniline
CID 43762816
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719785

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline?
The IUPAC name of 4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline (CID 65436714) is 4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline.
What is the SMILES notation for 4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline?
The canonical SMILES for 4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline is Fc1cc(NCc2cc(Cl)ccc2OC(F)F)ccc1Br.
What is the InChIKey of 4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline?
The InChIKey is GMBYYGNWCOJLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF3NO/c15-11-3-2-10(6-12(11)17)20-7-8-5-9(16)1-4-13(8)21-14(18)19/h1-6,14,20H,7H2.
What are the key properties of 4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline?
4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline has a molecular weight of 380.59 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline is sourced from PubChem (CID 65436714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).