3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile

C14H9ClFIN2O — CID 103046241

IUPAC3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile
SMILESN#Cc1cc(N)c(OCc2cc(Cl)ccc2F)c(I)c1
InChIInChI=1S/C14H9ClFIN2O/c15-10-1-2-11(16)9(5-10)7-20-14-12(17)3-8(6-18)4-13(14)19/h1-5H,7,19H2
InChIKeyAYRGEJCSWHJPCT-UHFFFAOYSA-N
MW402.59 g/mol
LogP4.12
Rot. Bonds3

About 3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile

3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile (PubChem CID 103046241) has the molecular formula C14H9ClFIN2O and a molecular weight of 402.59 g/mol. Its IUPAC name is 3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile.

Molecular Properties

Compound Name3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile
PubChem CID103046241
Molecular FormulaC14H9ClFIN2O
Molecular Weight402.59 g/mol
Exact Mass401.94
IUPAC Name3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile
SMILESN#Cc1cc(N)c(OCc2cc(Cl)ccc2F)c(I)c1
InChIInChI=1S/C14H9ClFIN2O/c15-10-1-2-11(16)9(5-10)7-20-14-12(17)3-8(6-18)4-13(14)19/h1-5H,7,19H2
InChIKeyAYRGEJCSWHJPCT-UHFFFAOYSA-N
XLogP4.12
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile
CID 107878022
4-fluoro-3-[(2,4,6-triiodophenoxy)methyl]benzonitrile
CID 63512820
4-[(2-amino-5-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 79582988
3-[(4-amino-2,6-dichlorophenoxy)methyl]-4-fluorobenzonitrile
CID 43351659
3-[(5-chloro-2-fluorophenyl)methoxy]-5-methoxybenzonitrile
CID 103566909
4-[(2-amino-4-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 65453921
3-[(2-amino-4,5-dichlorophenoxy)methyl]-4-fluorobenzonitrile
CID 107498575
3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile
CID 62937641
3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile
CID 112649781
3-amino-4-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 65318301
3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid
CID 63950297
3-amino-5-iodo-4-pent-3-ynoxybenzonitrile
CID 104803947

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile?
The IUPAC name of 3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile (CID 103046241) is 3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile.
What is the SMILES notation for 3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile?
The canonical SMILES for 3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile is N#Cc1cc(N)c(OCc2cc(Cl)ccc2F)c(I)c1.
What is the InChIKey of 3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile?
The InChIKey is AYRGEJCSWHJPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFIN2O/c15-10-1-2-11(16)9(5-10)7-20-14-12(17)3-8(6-18)4-13(14)19/h1-5H,7,19H2.
What are the key properties of 3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile?
3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile has a molecular weight of 402.59 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile is sourced from PubChem (CID 103046241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).