2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile

C9H4F6N2 — CID 133095159

IUPAC2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cncc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H4F6N2/c10-8(11,12)6-4-17-3-5(1-2-16)7(6)9(13,14)15/h3-4H,1H2
InChIKeyKHWUCRFVGYPPOU-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.19
Rot. Bonds1

About 2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile

2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 133095159) has the molecular formula C9H4F6N2 and a molecular weight of 254.13 g/mol. Its IUPAC name is 2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID133095159
Molecular FormulaC9H4F6N2
Molecular Weight254.13 g/mol
Exact Mass254.03
IUPAC Name2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cncc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C9H4F6N2/c10-8(11,12)6-4-17-3-5(1-2-16)7(6)9(13,14)15/h3-4H,1H2
InChIKeyKHWUCRFVGYPPOU-UHFFFAOYSA-N
XLogP3.19
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-iodo-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 130849546
2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 131143629
2-[3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 130980173
2-[2-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118704330
2-[5-(difluoromethyl)-6-fluoro-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 133103967
5-(cyanomethyl)-4-(trifluoromethyl)pyridine-2-carbonitrile
CID 166912974
2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 119024029
2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118851669
2-[5-hydroxy-4-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 131169285
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
2-[3,5-difluoro-2,4-bis(trifluoromethyl)phenyl]acetonitrile
CID 167035323

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile (CID 133095159) is 2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile is N#CCc1cncc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is KHWUCRFVGYPPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6N2/c10-8(11,12)6-4-17-3-5(1-2-16)7(6)9(13,14)15/h3-4H,1H2.
What are the key properties of 2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile?
2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile has a molecular weight of 254.13 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(trifluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 133095159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).