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

C14H9ClFIN2O — CID 107878022

IUPAC3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile
SMILESN#Cc1cc(N)c(OCc2ccc(Cl)c(F)c2)c(I)c1
InChIInChI=1S/C14H9ClFIN2O/c15-10-2-1-8(3-11(10)16)7-20-14-12(17)4-9(6-18)5-13(14)19/h1-5H,7,19H2
InChIKeySXPVIQRGXLGQBH-UHFFFAOYSA-N
MW402.59 g/mol
LogP4.12
Rot. Bonds3

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

3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile (PubChem CID 107878022) has the molecular formula C14H9ClFIN2O and a molecular weight of 402.59 g/mol. Its IUPAC name is 3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile.

Molecular Properties

Compound Name3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile
PubChem CID107878022
Molecular FormulaC14H9ClFIN2O
Molecular Weight402.59 g/mol
Exact Mass401.94
IUPAC Name3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile
SMILESN#Cc1cc(N)c(OCc2ccc(Cl)c(F)c2)c(I)c1
InChIInChI=1S/C14H9ClFIN2O/c15-10-2-1-8(3-11(10)16)7-20-14-12(17)4-9(6-18)5-13(14)19/h1-5H,7,19H2
InChIKeySXPVIQRGXLGQBH-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-[(5-chloro-2-fluorophenyl)methoxy]-5-iodobenzonitrile
CID 103046241
4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxybenzonitrile
CID 91683464
3-chloro-2-[(4-chloro-3-fluorophenyl)methoxy]aniline
CID 107878154
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodobenzonitrile
CID 91683465
3-bromo-2-[(4-chloro-3-fluorophenyl)methoxy]-5-fluoroaniline
CID 107877984
2-[4-[(4-chloro-3-fluorophenyl)methoxy]phenyl]acetonitrile
CID 102794503
3-chloro-4-[(3-fluoro-4-methoxyphenyl)methoxy]-5-methoxybenzonitrile
CID 7893328
2-chloro-4-[(4-chloro-3-fluorophenyl)methoxy]aniline
CID 107878038
3-amino-5-iodo-4-(3-phenoxypropoxy)benzonitrile
CID 62937641
3-amino-5-iodo-4-[(3-methyl-2-pyridinyl)methoxy]benzonitrile
CID 112649781
4-[(4-chloro-3-fluorophenyl)methoxy]naphthalen-1-amine
CID 107878057
2-chloro-5-[(2,6-difluorophenoxy)methyl]aniline
CID 81267909

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile?
The IUPAC name of 3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile (CID 107878022) is 3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile.
What is the SMILES notation for 3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile?
The canonical SMILES for 3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile is N#Cc1cc(N)c(OCc2ccc(Cl)c(F)c2)c(I)c1.
What is the InChIKey of 3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile?
The InChIKey is SXPVIQRGXLGQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFIN2O/c15-10-2-1-8(3-11(10)16)7-20-14-12(17)4-9(6-18)5-13(14)19/h1-5H,7,19H2.
What are the key properties of 3-amino-4-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile?
3-amino-4-[(4-chloro-3-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-[(4-chloro-3-fluorophenyl)methoxy]-5-iodobenzonitrile is sourced from PubChem (CID 107878022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).