3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline

C13H10ClF2NO — CID 112646523

IUPAC3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline
SMILESNc1cc(F)cc(COc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H10ClF2NO/c14-12-6-9(15)1-2-13(12)18-7-8-3-10(16)5-11(17)4-8/h1-6H,7,17H2
InChIKeyCZRAYCUNBUOLAD-UHFFFAOYSA-N
MW269.68 g/mol
LogP3.78
Rot. Bonds3

About 3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline

3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline (PubChem CID 112646523) has the molecular formula C13H10ClF2NO and a molecular weight of 269.68 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline
PubChem CID112646523
Molecular FormulaC13H10ClF2NO
Molecular Weight269.68 g/mol
Exact Mass269.04
IUPAC Name3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline
SMILESNc1cc(F)cc(COc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H10ClF2NO/c14-12-6-9(15)1-2-13(12)18-7-8-3-10(16)5-11(17)4-8/h1-6H,7,17H2
InChIKeyCZRAYCUNBUOLAD-UHFFFAOYSA-N
XLogP3.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(3,5-difluorophenyl)methoxy]aniline
CID 86037311
3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline
CID 112646416
3-[(3-chloro-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 116688699
3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline
CID 115980190
4-[(3-bromo-5-fluorophenyl)methoxy]-3-chloroaniline
CID 79705494
2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
4-[(2-chloro-4-fluorophenoxy)methyl]pyridin-2-amine
CID 62465698
3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646487
bromozinc(1+);2-chloro-4-fluoro-1-(phenylmethoxy)benzene
CID 146002169
4-[(2-chloro-4-fluorophenoxy)methyl]benzamide
CID 27313029
[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]borane
CID 91869279
1-bromo-3-[(2,4-dichlorophenoxy)methyl]-5-fluorobenzene
CID 79701275

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline?
The IUPAC name of 3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline (CID 112646523) is 3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline?
The canonical SMILES for 3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline is Nc1cc(F)cc(COc2ccc(F)cc2Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline?
The InChIKey is CZRAYCUNBUOLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NO/c14-12-6-9(15)1-2-13(12)18-7-8-3-10(16)5-11(17)4-8/h1-6H,7,17H2.
What are the key properties of 3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline?
3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline has a molecular weight of 269.68 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline is sourced from PubChem (CID 112646523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).