N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline

C14H10ClF4NO — CID 114842079

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
SMILESFc1cc(Cl)ccc1CNc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C14H10ClF4NO/c15-9-2-1-8(11(16)5-9)7-20-10-3-4-13(12(17)6-10)21-14(18)19/h1-6,14,20H,7H2
InChIKeyQMYXEBHMLYXADR-UHFFFAOYSA-N
MW319.69 g/mol
LogP4.83
Rot. Bonds5

About N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline

N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline (PubChem CID 114842079) has the molecular formula C14H10ClF4NO and a molecular weight of 319.69 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
PubChem CID114842079
Molecular FormulaC14H10ClF4NO
Molecular Weight319.69 g/mol
Exact Mass319.04
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
SMILESFc1cc(Cl)ccc1CNc1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C14H10ClF4NO/c15-9-2-1-8(11(16)5-9)7-20-10-3-4-13(12(17)6-10)21-14(18)19/h1-6,14,20H,7H2
InChIKeyQMYXEBHMLYXADR-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.69
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-fluoroaniline
CID 65436714
N-[(3-chloro-5-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline
CID 114452668
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-4-fluoro-3-methylaniline
CID 63478583
2-chloro-4-[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]phenol
CID 107678079
4-(difluoromethoxy)-3-fluoro-N-propylaniline
CID 60942479
N-[[2-(difluoromethoxy)phenyl]methyl]-3-fluoro-4-methoxyaniline
CID 43380507
N-[(4-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 114841875
4-(difluoromethoxy)-3-fluoro-N-(thiophen-3-ylmethyl)aniline
CID 54864229
4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline
CID 114842580
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841284
N-[(2,5-dichlorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 65315852
N-[(5-chloro-2-methoxyphenyl)methyl]-3,4-difluoroaniline
CID 43410818

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline (CID 114842079) is N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline is Fc1cc(Cl)ccc1CNc1ccc(OC(F)F)c(F)c1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline?
The InChIKey is QMYXEBHMLYXADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF4NO/c15-9-2-1-8(11(16)5-9)7-20-10-3-4-13(12(17)6-10)21-14(18)19/h1-6,14,20H,7H2.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline?
N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline has a molecular weight of 319.69 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)methyl]-4-(difluoromethoxy)-3-fluoroaniline is sourced from PubChem (CID 114842079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).