3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline

C17H13ClFNO — CID 115980190

IUPAC3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline
SMILESNc1cc(F)cc(COc2ccc(Cl)c3ccccc23)c1
InChIInChI=1S/C17H13ClFNO/c18-16-5-6-17(15-4-2-1-3-14(15)16)21-10-11-7-12(19)9-13(20)8-11/h1-9H,10,20H2
InChIKeyYPABNQASIJGSKY-UHFFFAOYSA-N
MW301.75 g/mol
LogP4.79
Rot. Bonds3

About 3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline

3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline (PubChem CID 115980190) has the molecular formula C17H13ClFNO and a molecular weight of 301.75 g/mol. Its IUPAC name is 3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline
PubChem CID115980190
Molecular FormulaC17H13ClFNO
Molecular Weight301.75 g/mol
Exact Mass301.07
IUPAC Name3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline
SMILESNc1cc(F)cc(COc2ccc(Cl)c3ccccc23)c1
InChIInChI=1S/C17H13ClFNO/c18-16-5-6-17(15-4-2-1-3-14(15)16)21-10-11-7-12(19)9-13(20)8-11/h1-9H,10,20H2
InChIKeyYPABNQASIJGSKY-UHFFFAOYSA-N
XLogP4.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 54.79
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-[(2-chloro-4-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646523
3-[(3-chloro-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 116688699
3-chloro-4-[(3,5-difluorophenyl)methoxy]aniline
CID 86037311
3-[(2,4-difluorophenoxy)methyl]-5-fluoroaniline
CID 112646416
[3-[(4-chloronaphthalen-1-yl)oxymethyl]phenyl]methanamine
CID 43804629
4-[(4-chloro-3-fluorophenyl)methoxy]naphthalen-1-amine
CID 107878057
2-chloro-4-[(4-chloronaphthalen-1-yl)oxymethyl]pyridine
CID 63480612
3-[(4-bromo-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 112646487
3-[(2-chlorophenyl)methoxymethyl]-5-fluoroaniline
CID 112646463
4-[(3-bromo-5-fluorophenyl)methoxy]-3-chloroaniline
CID 79705494
2-[(4-chloronaphthalen-1-yl)oxymethyl]pyrimidine
CID 146440815
3-[(2-tert-butyl-4-methylphenoxy)methyl]-5-fluoroaniline
CID 115980160

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline?
The IUPAC name of 3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline (CID 115980190) is 3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline?
The canonical SMILES for 3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline is Nc1cc(F)cc(COc2ccc(Cl)c3ccccc23)c1.
What is the InChIKey of 3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline?
The InChIKey is YPABNQASIJGSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFNO/c18-16-5-6-17(15-4-2-1-3-14(15)16)21-10-11-7-12(19)9-13(20)8-11/h1-9H,10,20H2.
What are the key properties of 3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline?
3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline has a molecular weight of 301.75 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloronaphthalen-1-yl)oxymethyl]-5-fluoroaniline is sourced from PubChem (CID 115980190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).