1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene

C10H7F6N3 — CID 113461248

IUPAC1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene
SMILESC[C@H](N=[N+]=[N-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F6N3/c1-5(18-19-17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5H,1H3/t5-/m0/s1
InChIKeyNWWSBFWGHFYWHR-YFKPBYRVSA-N
MW283.18 g/mol
LogP5.10
Rot. Bonds2

About 1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene

1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 113461248) has the molecular formula C10H7F6N3 and a molecular weight of 283.18 g/mol. Its IUPAC name is 1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID113461248
Molecular FormulaC10H7F6N3
Molecular Weight283.18 g/mol
Exact Mass283.05
IUPAC Name1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene
SMILESC[C@H](N=[N+]=[N-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F6N3/c1-5(18-19-17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5H,1H3/t5-/m0/s1
InChIKeyNWWSBFWGHFYWHR-YFKPBYRVSA-N
XLogP5.10
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.18
LogP ≤ 55.10
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene (CID 113461248) is 1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene is C[C@H](N=[N+]=[N-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is NWWSBFWGHFYWHR-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H7F6N3/c1-5(18-19-17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-5H,1H3/t5-/m0/s1.
What are the key properties of 1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene?
1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 283.18 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-azidoethyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 113461248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).