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

C15H13ClF3NO — CID 43425414

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline
SMILESCc1ccc(F)cc1NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C15H13ClF3NO/c1-9-2-4-12(17)7-13(9)20-8-10-6-11(16)3-5-14(10)21-15(18)19/h2-7,15,20H,8H2,1H3
InChIKeyYFGYGAJLHDUZFW-UHFFFAOYSA-N
MW315.72 g/mol
LogP5.00
Rot. Bonds5

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

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline (PubChem CID 43425414) has the molecular formula C15H13ClF3NO and a molecular weight of 315.72 g/mol. Its IUPAC name is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline
PubChem CID43425414
Molecular FormulaC15H13ClF3NO
Molecular Weight315.72 g/mol
Exact Mass315.06
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline
SMILESCc1ccc(F)cc1NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C15H13ClF3NO/c1-9-2-4-12(17)7-13(9)20-8-10-6-11(16)3-5-14(10)21-15(18)19/h2-7,15,20H,8H2,1H3
InChIKeyYFGYGAJLHDUZFW-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.72
LogP ≤ 55.00
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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-ethylaniline
CID 43425516
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-2-methylaniline
CID 43764858
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2,5-dimethylaniline
CID 43765856
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719785
2-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]ethanol
CID 43424974
2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-fluoroaniline
CID 43410815
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 43234453
4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline
CID 65436714
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 43425082

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline (CID 43425414) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline is Cc1ccc(F)cc1NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline?
The InChIKey is YFGYGAJLHDUZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO/c1-9-2-4-12(17)7-13(9)20-8-10-6-11(16)3-5-14(10)21-15(18)19/h2-7,15,20H,8H2,1H3.
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline has a molecular weight of 315.72 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline is sourced from PubChem (CID 43425414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).