N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline

C15H13ClF3NO — CID 63478583

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline
SMILESCc1cc(NCc2cc(Cl)ccc2OC(F)F)ccc1F
InChIInChI=1S/C15H13ClF3NO/c1-9-6-12(3-4-13(9)17)20-8-10-7-11(16)2-5-14(10)21-15(18)19/h2-7,15,20H,8H2,1H3
InChIKeySYVDELGLMBMWNH-UHFFFAOYSA-N
MW315.72 g/mol
LogP5.00
Rot. Bonds5

About N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline (PubChem CID 63478583) 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]-4-fluoro-3-methylaniline.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline
PubChem CID63478583
Molecular FormulaC15H13ClF3NO
Molecular Weight315.72 g/mol
Exact Mass315.06
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline
SMILESCc1cc(NCc2cc(Cl)ccc2OC(F)F)ccc1F
InChIInChI=1S/C15H13ClF3NO/c1-9-6-12(3-4-13(9)17)20-8-10-7-11(16)2-5-14(10)21-15(18)19/h2-7,15,20H,8H2,1H3
InChIKeySYVDELGLMBMWNH-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

4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline
CID 65436714
2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]phenol
CID 107678079
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylaniline
CID 43425414
3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120551
N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114842079
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 43214102
1-[5-chloro-2-(difluoromethoxy)phenyl]-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719785
2,4-dichloro-6-[(4-fluoro-3-methylanilino)methyl]phenol
CID 55119072
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 43410818
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
N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline
CID 43380507

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline (CID 63478583) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline is Cc1cc(NCc2cc(Cl)ccc2OC(F)F)ccc1F.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline?
The InChIKey is SYVDELGLMBMWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3NO/c1-9-6-12(3-4-13(9)17)20-8-10-7-11(16)2-5-14(10)21-15(18)19/h2-7,15,20H,8H2,1H3.
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-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]-4-fluoro-3-methylaniline is sourced from PubChem (CID 63478583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).