3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol

C9H10F2N4O2 — CID 114093028

IUPAC3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol
SMILESNc1ccc(NCC(O)C(F)F)c2nonc12
InChIInChI=1S/C9H10F2N4O2/c10-9(11)6(16)3-13-5-2-1-4(12)7-8(5)15-17-14-7/h1-2,6,9,13,16H,3,12H2
InChIKeyUWBMEQDHLGEEQU-UHFFFAOYSA-N
MW244.20 g/mol
LogP0.84
Rot. Bonds4

About 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol

3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol (PubChem CID 114093028) has the molecular formula C9H10F2N4O2 and a molecular weight of 244.20 g/mol. Its IUPAC name is 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol.

Molecular Properties

Compound Name3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol
PubChem CID114093028
Molecular FormulaC9H10F2N4O2
Molecular Weight244.20 g/mol
Exact Mass244.08
IUPAC Name3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol
SMILESNc1ccc(NCC(O)C(F)F)c2nonc12
InChIInChI=1S/C9H10F2N4O2/c10-9(11)6(16)3-13-5-2-1-4(12)7-8(5)15-17-14-7/h1-2,6,9,13,16H,3,12H2
InChIKeyUWBMEQDHLGEEQU-UHFFFAOYSA-N
XLogP0.84
TPSA97.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107150973
1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-2-methylpropan-2-ol
CID 65103255
4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518467
2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethylurea
CID 83116182
2,1,3-benzoxadiazole-4,7-diamine
CID 591590
4-[2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethyl]phenol
CID 61237096
2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-N-tert-butylacetamide
CID 115356002
2-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]ethanesulfonamide
CID 43551602
4-N-(cyclohexylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518623
4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 106007188
4-N-(1H-pyrazol-4-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 54982283
4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 80585168

Frequently Asked Questions

What is the IUPAC name of 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol?
The IUPAC name of 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol (CID 114093028) is 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol.
What is the SMILES notation for 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol?
The canonical SMILES for 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol is Nc1ccc(NCC(O)C(F)F)c2nonc12.
What is the InChIKey of 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol?
The InChIKey is UWBMEQDHLGEEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N4O2/c10-9(11)6(16)3-13-5-2-1-4(12)7-8(5)15-17-14-7/h1-2,6,9,13,16H,3,12H2.
What are the key properties of 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol?
3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol has a molecular weight of 244.20 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-1,1-difluoropropan-2-ol is sourced from PubChem (CID 114093028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).