3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile

C11H6F6N2 — CID 154194608

IUPAC3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile
SMILES[H]/N=C(\CC#N)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C11H6F6N2/c12-10(13,14)6-2-1-3-7(11(15,16)17)9(6)8(19)4-5-18/h1-3,19H,4H2/b19-8+
InChIKeyDYBQFGUAMSZRKG-UFWORHAWSA-N
MW280.17 g/mol
LogP4.01
Rot. Bonds2

About 3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile

3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile (PubChem CID 154194608) has the molecular formula C11H6F6N2 and a molecular weight of 280.17 g/mol. Its IUPAC name is 3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile.

Molecular Properties

Compound Name3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile
PubChem CID154194608
Molecular FormulaC11H6F6N2
Molecular Weight280.17 g/mol
Exact Mass280.04
IUPAC Name3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile
SMILES[H]/N=C(\CC#N)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C11H6F6N2/c12-10(13,14)6-2-1-3-7(11(15,16)17)9(6)8(19)4-5-18/h1-3,19H,4H2/b19-8+
InChIKeyDYBQFGUAMSZRKG-UFWORHAWSA-N
XLogP4.01
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-benzoyl-3-(trifluoromethyl)benzonitrile
CID 154239239
ethyl 2-(2-cyanoethyl)-6-(trifluoromethyl)benzoate
CID 134640914
2-(2-methylbutan-2-yl)-3-(trifluoromethyl)benzonitrile
CID 154951898
2-[5-(trifluoromethyl)naphthalen-1-yl]acetonitrile
CID 118836007
2,6-bis(trifluoromethyl)benzoate
CID 6927052
1-[(2-cyanoacetyl)amino]-3-[2-(trifluoromethyl)phenyl]urea
CID 3539106
5-(pent-4-ynylamino)-2-(trifluoromethyl)benzonitrile
CID 113459943
3-(aminomethyl)-2,4-bis(trifluoromethyl)benzonitrile
CID 119020343
2-(trifluoromethyl)benzenecarboximidamide
CID 3266509
4-[2-(trifluoromethyl)phenoxy]butanimidamide
CID 24702923
[2,6-bis(trifluoromethyl)phenyl]methanol
CID 15346431
2,6-bis(trifluoromethyl)benzoate;copper(1+)
CID 118193497

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile?
The IUPAC name of 3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile (CID 154194608) is 3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile.
What is the SMILES notation for 3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile?
The canonical SMILES for 3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile is [H]/N=C(\CC#N)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of 3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile?
The InChIKey is DYBQFGUAMSZRKG-UFWORHAWSA-N. The full InChI is InChI=1S/C11H6F6N2/c12-10(13,14)6-2-1-3-7(11(15,16)17)9(6)8(19)4-5-18/h1-3,19H,4H2/b19-8+.
What are the key properties of 3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile?
3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile has a molecular weight of 280.17 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-bis(trifluoromethyl)phenyl]-3-iminopropanenitrile is sourced from PubChem (CID 154194608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).