2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine

C14H10ClFN2O2 — CID 116688745

IUPAC2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(COc3cccc(Cl)c3F)nc2c1
InChIInChI=1S/C14H10ClFN2O2/c15-9-2-1-3-12(14(9)16)19-7-13-18-10-6-8(17)4-5-11(10)20-13/h1-6H,7,17H2
InChIKeyBKCRYIGNHHTHTR-UHFFFAOYSA-N
MW292.70 g/mol
LogP3.78
Rot. Bonds3

About 2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine

2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine (PubChem CID 116688745) has the molecular formula C14H10ClFN2O2 and a molecular weight of 292.70 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine
PubChem CID116688745
Molecular FormulaC14H10ClFN2O2
Molecular Weight292.70 g/mol
Exact Mass292.04
IUPAC Name2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(COc3cccc(Cl)c3F)nc2c1
InChIInChI=1S/C14H10ClFN2O2/c15-9-2-1-3-12(14(9)16)19-7-13-18-10-6-8(17)4-5-11(10)20-13/h1-6H,7,17H2
InChIKeyBKCRYIGNHHTHTR-UHFFFAOYSA-N
XLogP3.78
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.70
LogP ≤ 53.78
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

2-[(2-chloro-6-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine
CID 83051179
2-[(2,4,5-trichlorophenoxy)methyl]-1,3-benzoxazol-5-amine
CID 79960349
2-[(2-methoxyphenoxy)methyl]-1,3-benzoxazol-5-amine
CID 39111936
2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-5-amine
CID 79971823
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine
CID 79960342
2-[(2,5-dimethylphenoxy)methyl]-1,3-benzoxazol-5-amine
CID 39111964
2-[(4-bromo-2-methylphenoxy)methyl]-1,3-benzoxazol-5-amine
CID 79973126
2-[(2,6-difluorophenoxy)methyl]-1,3-benzoxazol-6-amine
CID 81268488
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline
CID 116688671
2-[(5-bromo-2-chlorophenoxy)methyl]-1,3-benzoxazol-6-amine
CID 79998861
3-[(3-chloro-2-fluorophenoxy)methyl]-5-fluoroaniline
CID 116688699
2-(3,3,3-trifluoropropoxymethyl)-1,3-benzoxazol-5-amine
CID 82954796

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine (CID 116688745) is 2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine is Nc1ccc2oc(COc3cccc(Cl)c3F)nc2c1.
What is the InChIKey of 2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine?
The InChIKey is BKCRYIGNHHTHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O2/c15-9-2-1-3-12(14(9)16)19-7-13-18-10-6-8(17)4-5-11(10)20-13/h1-6H,7,17H2.
What are the key properties of 2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine?
2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine has a molecular weight of 292.70 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenoxy)methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 116688745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).