(4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate

C16H13FN2O2 — CID 62498393

IUPAC(4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate
SMILESN#Cc1ccc(COC(=O)Cc2cccc(N)c2)c(F)c1
InChIInChI=1S/C16H13FN2O2/c17-15-7-12(9-18)4-5-13(15)10-21-16(20)8-11-2-1-3-14(19)6-11/h1-7H,8,10,19H2
InChIKeyGFSZFADTGDVPMQ-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.57
Rot. Bonds4

About (4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate

(4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate (PubChem CID 62498393) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is (4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate.

Molecular Properties

Compound Name(4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate
PubChem CID62498393
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name(4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate
SMILESN#Cc1ccc(COC(=O)Cc2cccc(N)c2)c(F)c1
InChIInChI=1S/C16H13FN2O2/c17-15-7-12(9-18)4-5-13(15)10-21-16(20)8-11-2-1-3-14(19)6-11/h1-7H,8,10,19H2
InChIKeyGFSZFADTGDVPMQ-UHFFFAOYSA-N
XLogP2.57
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-cyanophenyl)methyl 2-(3-aminophenyl)acetate
CID 62499042
(4-cyano-2-fluorophenyl)methyl 5-amino-2-fluorobenzoate
CID 60730430
(4-fluoro-2-methylphenyl)methyl 2-(3-aminophenyl)acetate
CID 114348583
(2-fluorophenyl)methyl 3-(3-aminophenyl)propanoate
CID 80700899
(4-cyano-2-fluorophenyl)methyl 2-amino-5-fluorobenzoate
CID 60731052
2-amino-6-[(4-cyano-2-fluorophenyl)methoxy]benzoic acid
CID 107341578
(3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7766167
2,2-difluoroethyl 2-(3-aminophenyl)acetate
CID 62500335
(2-amino-2-oxoethyl) 2-(3-aminophenyl)acetate
CID 62499377
phenylmethoxymethyl 2-(3-aminophenyl)acetate
CID 102940348
(4-cyano-2-methoxyphenyl) 2-(3-fluorophenyl)acetate
CID 26891903
4-[(3-amino-2-methylphenoxy)methyl]-3-fluorobenzonitrile
CID 43437885

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate?
The IUPAC name of (4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate (CID 62498393) is (4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate.
What is the SMILES notation for (4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate?
The canonical SMILES for (4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate is N#Cc1ccc(COC(=O)Cc2cccc(N)c2)c(F)c1.
What is the InChIKey of (4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate?
The InChIKey is GFSZFADTGDVPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c17-15-7-12(9-18)4-5-13(15)10-21-16(20)8-11-2-1-3-14(19)6-11/h1-7H,8,10,19H2.
What are the key properties of (4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate?
(4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate has a molecular weight of 284.29 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-fluorophenyl)methyl 2-(3-aminophenyl)acetate is sourced from PubChem (CID 62498393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).