1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol

C9H10ClFN4O2 — CID 170826101

IUPAC1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(N)c(F)c1Cl
InChIInChI=1S/C9H10ClFN4O2/c10-7-4(1-2-5(12)8(7)11)9(17)6(16)3-14-15-13/h1-2,6,9,16-17H,3,12H2
InChIKeyLZRMNOWTLSRORN-UHFFFAOYSA-N
MW260.66 g/mol
LogP1.77
Rot. Bonds4

About 1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol

1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol (PubChem CID 170826101) has the molecular formula C9H10ClFN4O2 and a molecular weight of 260.66 g/mol. Its IUPAC name is 1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol
PubChem CID170826101
Molecular FormulaC9H10ClFN4O2
Molecular Weight260.66 g/mol
Exact Mass260.05
IUPAC Name1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol
SMILES[N-]=[N+]=NCC(O)C(O)c1ccc(N)c(F)c1Cl
InChIInChI=1S/C9H10ClFN4O2/c10-7-4(1-2-5(12)8(7)11)9(17)6(16)3-14-15-13/h1-2,6,9,16-17H,3,12H2
InChIKeyLZRMNOWTLSRORN-UHFFFAOYSA-N
XLogP1.77
TPSA115.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.66
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-azido-1-(2-chloro-4-fluoro-3-methylphenyl)propane-1,2-diol
CID 170825868
1-(2-amino-5-chlorophenyl)-3-azidopropane-1,2-diol
CID 170825722
3-azido-1-(2,5-dichloro-3-fluorophenyl)propane-1,2-diol
CID 170825838
1-(4-amino-2-fluoro-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170826043
1-(2-amino-5-tert-butylphenyl)-3-azidopropane-1,2-diol
CID 170826678
3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
CID 170825846
3-azido-1-(2-fluoro-3-methoxyphenyl)propane-1,2-diol
CID 170827247
1-(4-amino-2,6-difluorophenyl)-3-azidopropane-1,2-diol
CID 170826103
3-azido-1-(6-fluoro-2-methyl-3-pyridinyl)propane-1,2-diol
CID 170825728
3-azido-1-(4-chloro-2,6-difluorophenyl)propane-1,2-diol
CID 170827235
3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol
CID 170827097
2-(3-azido-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 170826303

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol?
The IUPAC name of 1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol (CID 170826101) is 1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol.
What is the SMILES notation for 1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol?
The canonical SMILES for 1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol is [N-]=[N+]=NCC(O)C(O)c1ccc(N)c(F)c1Cl.
What is the InChIKey of 1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol?
The InChIKey is LZRMNOWTLSRORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClFN4O2/c10-7-4(1-2-5(12)8(7)11)9(17)6(16)3-14-15-13/h1-2,6,9,16-17H,3,12H2.
What are the key properties of 1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol?
1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol has a molecular weight of 260.66 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chloro-3-fluorophenyl)-3-azidopropane-1,2-diol is sourced from PubChem (CID 170826101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).