2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile

C10H6F3N3 — CID 175668652

IUPAC2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C10H6F3N3/c11-10(12,13)9(15-16-9)8-3-1-7(2-4-8)5-6-14/h1-4H,5H2
InChIKeyFFKRMQJMCGZERZ-UHFFFAOYSA-N
MW225.17 g/mol
LogP2.93
Rot. Bonds2

About 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile

2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile (PubChem CID 175668652) has the molecular formula C10H6F3N3 and a molecular weight of 225.17 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile
PubChem CID175668652
Molecular FormulaC10H6F3N3
Molecular Weight225.17 g/mol
Exact Mass225.05
IUPAC Name2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(C2(C(F)(F)F)N=N2)cc1
InChIInChI=1S/C10H6F3N3/c11-10(12,13)9(15-16-9)8-3-1-7(2-4-8)5-6-14/h1-4H,5H2
InChIKeyFFKRMQJMCGZERZ-UHFFFAOYSA-N
XLogP2.93
TPSA48.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[bromo(ditritio)methyl]phenyl]-3-(trifluoromethyl)diazirine
CID 10493215
[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]-ditritiomethanol
CID 10513097
2-[4-(2,2,2-trifluoroethyl)phenyl]acetonitrile
CID 84668654
tert-butyl-dimethyl-[[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methoxy]silane
CID 13063205
ethane;2-(4-ethylphenyl)acetonitrile
CID 143828452
4-[3-(trifluoromethyl)diazirin-3-yl]benzenesulfonyl chloride
CID 131387026
2-[4-(2,2,2-trifluoroethoxy)phenyl]acetonitrile
CID 14579126
2-[4-(trifluoromethylsulfonyl)phenyl]acetonitrile
CID 63203653
2-(4-hydroxyphenyl)acetonitrile
CID 26548
2-[4-[(4-fluorophenyl)methyl]phenyl]acetonitrile
CID 14461233
3-naphthalen-2-yl-3-(trifluoromethyl)diazirine
CID 118481904
2-[2,6-bis(trifluoromethyl)-4-pyridinyl]acetonitrile;ethane
CID 162523537

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile (CID 175668652) is 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile is N#CCc1ccc(C2(C(F)(F)F)N=N2)cc1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile?
The InChIKey is FFKRMQJMCGZERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3/c11-10(12,13)9(15-16-9)8-3-1-7(2-4-8)5-6-14/h1-4H,5H2.
What are the key properties of 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile?
2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile has a molecular weight of 225.17 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]acetonitrile is sourced from PubChem (CID 175668652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).