(2-azido-3,3-difluoropropyl)benzene

C9H9F2N3 — CID 151138482

IUPAC(2-azido-3,3-difluoropropyl)benzene
SMILES[N-]=[N+]=NC(Cc1ccccc1)C(F)F
InChIInChI=1S/C9H9F2N3/c10-9(11)8(13-14-12)6-7-4-2-1-3-5-7/h1-5,8-9H,6H2
InChIKeyMVRSANKRKTUXRZ-UHFFFAOYSA-N
MW197.19 g/mol
LogP3.17
Rot. Bonds4

About (2-azido-3,3-difluoropropyl)benzene

(2-azido-3,3-difluoropropyl)benzene (PubChem CID 151138482) has the molecular formula C9H9F2N3 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2-azido-3,3-difluoropropyl)benzene.

Molecular Properties

Compound Name(2-azido-3,3-difluoropropyl)benzene
PubChem CID151138482
Molecular FormulaC9H9F2N3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name(2-azido-3,3-difluoropropyl)benzene
SMILES[N-]=[N+]=NC(Cc1ccccc1)C(F)F
InChIInChI=1S/C9H9F2N3/c10-9(11)8(13-14-12)6-7-4-2-1-3-5-7/h1-5,8-9H,6H2
InChIKeyMVRSANKRKTUXRZ-UHFFFAOYSA-N
XLogP3.17
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

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[azido(fluoro)methyl]benzene
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[3-azido-2-(azidomethyl)propyl]benzene
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(1S,2S)-2-azido-1-(2,4-dimethoxyphenyl)-3-phenylpropan-1-ol
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(3,3-difluoro-2-isocyanopropyl)benzene
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Frequently Asked Questions

What is the IUPAC name of (2-azido-3,3-difluoropropyl)benzene?
The IUPAC name of (2-azido-3,3-difluoropropyl)benzene (CID 151138482) is (2-azido-3,3-difluoropropyl)benzene.
What is the SMILES notation for (2-azido-3,3-difluoropropyl)benzene?
The canonical SMILES for (2-azido-3,3-difluoropropyl)benzene is [N-]=[N+]=NC(Cc1ccccc1)C(F)F.
What is the InChIKey of (2-azido-3,3-difluoropropyl)benzene?
The InChIKey is MVRSANKRKTUXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3/c10-9(11)8(13-14-12)6-7-4-2-1-3-5-7/h1-5,8-9H,6H2.
What are the key properties of (2-azido-3,3-difluoropropyl)benzene?
(2-azido-3,3-difluoropropyl)benzene has a molecular weight of 197.19 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azido-3,3-difluoropropyl)benzene is sourced from PubChem (CID 151138482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).