3,3-bis(trifluoromethyl)aziridine-2-carbonitrile

C5H2F6N2 — CID 584396

IUPAC3,3-bis(trifluoromethyl)aziridine-2-carbonitrile
SMILESN#CC1NC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F6N2/c6-4(7,8)3(5(9,10)11)2(1-12)13-3/h2,13H
InChIKeyFWRQUQQDTHUNSX-UHFFFAOYSA-N
MW204.07 g/mol
LogP1.35
Rot. Bonds

About 3,3-bis(trifluoromethyl)aziridine-2-carbonitrile

3,3-bis(trifluoromethyl)aziridine-2-carbonitrile (PubChem CID 584396) has the molecular formula C5H2F6N2 and a molecular weight of 204.07 g/mol. Its IUPAC name is 3,3-bis(trifluoromethyl)aziridine-2-carbonitrile.

Molecular Properties

Compound Name3,3-bis(trifluoromethyl)aziridine-2-carbonitrile
PubChem CID584396
Molecular FormulaC5H2F6N2
Molecular Weight204.07 g/mol
Exact Mass204.01
IUPAC Name3,3-bis(trifluoromethyl)aziridine-2-carbonitrile
SMILESN#CC1NC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F6N2/c6-4(7,8)3(5(9,10)11)2(1-12)13-3/h2,13H
InChIKeyFWRQUQQDTHUNSX-UHFFFAOYSA-N
XLogP1.35
TPSA45.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.07
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-3,3-difluoropiperidine-2-carbonitrile
CID 134210252
5-(trifluoromethyl)-1,2,4-triazolidine-3-carbonitrile
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5,5-ditert-butyl-1,4-dihydropyrazole-3,4-dicarbonitrile
CID 102318901
(1R,4R,6R,7S)-7-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptan-6-ol
CID 11878561
7-bromo-6-chloro-3,3-bis(trifluoromethyl)-2-azabicyclo[2.2.1]heptane
CID 609410
4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile
CID 175997297
2,2-difluoropropanedinitrile
CID 71375051
fluoromethanetricarbonitrile
CID 71372556
calcium;hydride;tetrafluoromethane;hydrate
CID 174852147
1-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)cyclopentane-1-carbonitrile
CID 79650050
(2S)-2-(trifluoromethyl)cyclopropane-1,1-dicarbonitrile
CID 101231803
2-fluoro-2-methylpropanenitrile
CID 10129896

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(trifluoromethyl)aziridine-2-carbonitrile?
The IUPAC name of 3,3-bis(trifluoromethyl)aziridine-2-carbonitrile (CID 584396) is 3,3-bis(trifluoromethyl)aziridine-2-carbonitrile.
What is the SMILES notation for 3,3-bis(trifluoromethyl)aziridine-2-carbonitrile?
The canonical SMILES for 3,3-bis(trifluoromethyl)aziridine-2-carbonitrile is N#CC1NC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3-bis(trifluoromethyl)aziridine-2-carbonitrile?
The InChIKey is FWRQUQQDTHUNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F6N2/c6-4(7,8)3(5(9,10)11)2(1-12)13-3/h2,13H.
What are the key properties of 3,3-bis(trifluoromethyl)aziridine-2-carbonitrile?
3,3-bis(trifluoromethyl)aziridine-2-carbonitrile has a molecular weight of 204.07 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(trifluoromethyl)aziridine-2-carbonitrile is sourced from PubChem (CID 584396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).