2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile

C10H5F6N — CID 2773227

IUPAC2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C10H5F6N/c11-9(12,13)7-1-2-8(10(14,15)16)6(5-7)3-4-17/h1-2,5H,3H2
InChIKeyPMNBXHKKVPKJER-UHFFFAOYSA-N
MW253.15 g/mol
LogP3.79
Rot. Bonds1

About 2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile

2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile (PubChem CID 2773227) has the molecular formula C10H5F6N and a molecular weight of 253.15 g/mol. Its IUPAC name is 2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
PubChem CID2773227
Molecular FormulaC10H5F6N
Molecular Weight253.15 g/mol
Exact Mass253.03
IUPAC Name2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C10H5F6N/c11-9(12,13)7-1-2-8(10(14,15)16)6(5-7)3-4-17/h1-2,5H,3H2
InChIKeyPMNBXHKKVPKJER-UHFFFAOYSA-N
XLogP3.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[5-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 118823023
3-(cyanomethyl)-4-(trifluoromethyl)benzonitrile
CID 162523451
2-[5-(dimethylamino)-2-(trifluoromethyl)phenyl]acetonitrile
CID 115111000
2-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 134623086
2-[2-pyridin-4-yl-5-(trifluoromethyl)phenyl]acetonitrile
CID 46316258
2-(cyanomethyl)-4,6-bis(trifluoromethyl)benzonitrile
CID 166917913
2-[2-pyridin-3-yl-5-(trifluoromethyl)phenyl]acetonitrile
CID 46316257
2-[2,5-bis(trifluoromethyl)phenyl]acetaldehyde
CID 53403463
4-(cyanomethyl)-2,5-bis(trifluoromethyl)benzonitrile
CID 162523439
2-[2-(2-bromopropanoyl)-5-(trifluoromethyl)phenyl]acetonitrile
CID 170838069
2-[2-fluoro-4,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118851669
3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol
CID 155925897

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile (CID 2773227) is 2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile is N#CCc1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of 2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is PMNBXHKKVPKJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6N/c11-9(12,13)7-1-2-8(10(14,15)16)6(5-7)3-4-17/h1-2,5H,3H2.
What are the key properties of 2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile?
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 253.15 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 2773227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).