3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol

C10H11F2N3O2 — CID 114152950

IUPAC3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol
SMILESNc1ccc2oc(NCC(F)(F)CO)nc2c1
InChIInChI=1S/C10H11F2N3O2/c11-10(12,5-16)4-14-9-15-7-3-6(13)1-2-8(7)17-9/h1-3,16H,4-5,13H2,(H,14,15)
InChIKeyMSUGSCRTCMCOQC-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.45
Rot. Bonds4

About 3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol

3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol (PubChem CID 114152950) has the molecular formula C10H11F2N3O2 and a molecular weight of 243.21 g/mol. Its IUPAC name is 3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol
PubChem CID114152950
Molecular FormulaC10H11F2N3O2
Molecular Weight243.21 g/mol
Exact Mass243.08
IUPAC Name3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol
SMILESNc1ccc2oc(NCC(F)(F)CO)nc2c1
InChIInChI=1S/C10H11F2N3O2/c11-10(12,5-16)4-14-9-15-7-3-6(13)1-2-8(7)17-9/h1-3,16H,4-5,13H2,(H,14,15)
InChIKeyMSUGSCRTCMCOQC-UHFFFAOYSA-N
XLogP1.45
TPSA84.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,3-benzoxazole-2,5-diamine
CID 79885011
6-[(5-amino-1,3-benzoxazol-2-yl)amino]hexan-1-ol
CID 107844096
2-N-(2-methyl-2-thiophen-2-ylpropyl)-1,3-benzoxazole-2,5-diamine
CID 80525948
2-[3-[(5-amino-1,3-benzoxazol-2-yl)amino]propoxy]ethanol
CID 106308929
2-N-(2-cyclopentylethyl)-1,3-benzoxazole-2,5-diamine
CID 79884557
2-N-[(3,4-difluorophenyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890874
2-N-(2,2-dicyclopropylethyl)-1,3-benzoxazole-2,5-diamine
CID 79890367
2-[(5-amino-1,3-benzoxazol-2-yl)amino]-N-propylacetamide
CID 79885020
2-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazole-2,5-diamine
CID 106393409
2-N-[(2-methylphenyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79885847
2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 107411287
N-[2-[(5-amino-1,3-benzoxazol-2-yl)amino]ethyl]methanesulfonamide
CID 79885842

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol (CID 114152950) is 3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol is Nc1ccc2oc(NCC(F)(F)CO)nc2c1.
What is the InChIKey of 3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol?
The InChIKey is MSUGSCRTCMCOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3O2/c11-10(12,5-16)4-14-9-15-7-3-6(13)1-2-8(7)17-9/h1-3,16H,4-5,13H2,(H,14,15).
What are the key properties of 3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol?
3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol has a molecular weight of 243.21 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3-benzoxazol-2-yl)amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 114152950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).