4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile

C14H9F3N2O — CID 63597416

IUPAC4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2cc(F)c(N)cc2F)c(F)c1
InChIInChI=1S/C14H9F3N2O/c15-10-3-8(6-18)1-2-9(10)7-20-14-5-11(16)13(19)4-12(14)17/h1-5H,7,19H2
InChIKeyNPVAIIFGOAEELJ-UHFFFAOYSA-N
MW278.23 g/mol
LogP3.14
Rot. Bonds3

About 4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile

4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile (PubChem CID 63597416) has the molecular formula C14H9F3N2O and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
PubChem CID63597416
Molecular FormulaC14H9F3N2O
Molecular Weight278.23 g/mol
Exact Mass278.07
IUPAC Name4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(COc2cc(F)c(N)cc2F)c(F)c1
InChIInChI=1S/C14H9F3N2O/c15-10-3-8(6-18)1-2-9(10)7-20-14-5-11(16)13(19)4-12(14)17/h1-5H,7,19H2
InChIKeyNPVAIIFGOAEELJ-UHFFFAOYSA-N
XLogP3.14
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
4-[[4-(2-aminoethyl)-2-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107692723
2-amino-6-[(4-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107341578
2-[(4-cyano-2-fluorophenyl)methoxy]-6-fluorobenzonitrile
CID 43609088
4-amino-3-[(2-fluorophenyl)methoxy]benzonitrile
CID 113444327
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-fluorobenzonitrile
CID 107700296
4-[(4-amino-2-chlorophenyl)methoxy]-3-fluorobenzonitrile
CID 107670241
3-[(4-amino-2-fluoro-5-methylphenoxy)methyl]-4-methoxybenzonitrile
CID 114415764
2-(4-amino-2,5-difluorophenoxy)acetonitrile
CID 63600040
3-fluoro-4-[(2,3,5-trimethylphenoxy)methyl]benzonitrile
CID 28880567
4-[(2-amino-5-nitrophenyl)methoxy]-3-fluorobenzonitrile
CID 107668142

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile (CID 63597416) is 4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile is N#Cc1ccc(COc2cc(F)c(N)cc2F)c(F)c1.
What is the InChIKey of 4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile?
The InChIKey is NPVAIIFGOAEELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O/c15-10-3-8(6-18)1-2-9(10)7-20-14-5-11(16)13(19)4-12(14)17/h1-5H,7,19H2.
What are the key properties of 4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile?
4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile has a molecular weight of 278.23 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2,5-difluorophenoxy)methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 63597416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).