5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine

C10H8ClF2N3O — CID 106957049

IUPAC5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(CNc2nnc(CCl)o2)cc1F
InChIInChI=1S/C10H8ClF2N3O/c11-4-9-15-16-10(17-9)14-5-6-1-2-7(12)8(13)3-6/h1-3H,4-5H2,(H,14,16)
InChIKeyVHOTYZWAFIEJAC-UHFFFAOYSA-N
MW259.64 g/mol
LogP2.70
Rot. Bonds4

About 5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine

5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106957049) has the molecular formula C10H8ClF2N3O and a molecular weight of 259.64 g/mol. Its IUPAC name is 5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
PubChem CID106957049
Molecular FormulaC10H8ClF2N3O
Molecular Weight259.64 g/mol
Exact Mass259.03
IUPAC Name5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(CNc2nnc(CCl)o2)cc1F
InChIInChI=1S/C10H8ClF2N3O/c11-4-9-15-16-10(17-9)14-5-6-1-2-7(12)8(13)3-6/h1-3H,4-5H2,(H,14,16)
InChIKeyVHOTYZWAFIEJAC-UHFFFAOYSA-N
XLogP2.70
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.64
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-N-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106957660
5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106957569
N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 106957989
5-(chloromethyl)-N-(pyridin-2-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106956482
N-[(3,4-difluorophenyl)methyl]-3-methyl-1,2,4-oxadiazol-5-amine
CID 115777292
3,6-dichloro-N-[(3,4-difluorophenyl)methyl]-1,2,4-triazin-5-amine
CID 81036342
5-(2-aminopropan-2-yl)-N-[(4-fluoro-3-methylphenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 137345569
2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890874
5-(chloromethyl)-N-[(3-methylthiophen-2-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106958251
N-[(2-bromothiophen-3-yl)methyl]-5-(chloromethyl)-1,3,4-oxadiazol-2-amine
CID 131165776
5-(chloromethyl)-N-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106958967
6-chloro-4-N-[(3,4-difluorophenyl)methyl]pyrimidine-2,4-diamine
CID 78974714

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine (CID 106957049) is 5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine is Fc1ccc(CNc2nnc(CCl)o2)cc1F.
What is the InChIKey of 5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is VHOTYZWAFIEJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF2N3O/c11-4-9-15-16-10(17-9)14-5-6-1-2-7(12)8(13)3-6/h1-3H,4-5H2,(H,14,16).
What are the key properties of 5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine?
5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 259.64 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106957049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).