2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile

C26H22F2N2O2 — CID 175756019

IUPAC2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile
SMILESCC(C)(C)c1cc(COc2c(F)cccc2C#N)cc(COc2c(F)cccc2C#N)c1
InChIInChI=1S/C26H22F2N2O2/c1-26(2,3)21-11-17(15-31-24-19(13-29)6-4-8-22(24)27)10-18(12-21)16-32-25-20(14-30)7-5-9-23(25)28/h4-12H,15-16H2,1-3H3
InChIKeyUNFKJHFTXCRSDI-UHFFFAOYSA-N
MW432.47 g/mol
LogP6.16
Rot. Bonds6

About 2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile

2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile (PubChem CID 175756019) has the molecular formula C26H22F2N2O2 and a molecular weight of 432.47 g/mol. Its IUPAC name is 2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile
PubChem CID175756019
Molecular FormulaC26H22F2N2O2
Molecular Weight432.47 g/mol
Exact Mass432.16
IUPAC Name2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile
SMILESCC(C)(C)c1cc(COc2c(F)cccc2C#N)cc(COc2c(F)cccc2C#N)c1
InChIInChI=1S/C26H22F2N2O2/c1-26(2,3)21-11-17(15-31-24-19(13-29)6-4-8-22(24)27)10-18(12-21)16-32-25-20(14-30)7-5-9-23(25)28/h4-12H,15-16H2,1-3H3
InChIKeyUNFKJHFTXCRSDI-UHFFFAOYSA-N
XLogP6.16
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-3-fluorobenzonitrile
CID 90422615
4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile
CID 156508177
2-[(4-chlorophenyl)methoxy]-3-methylbenzonitrile
CID 107107572
5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-fluorophenyl]-2H-triazole-4-carbonitrile
CID 122477572
2-fluoro-5-[[2-(hydroxymethyl)-6-methylphenoxy]methyl]benzonitrile
CID 107882453
2-(1,1-difluoroethyl)-4-(2,6-difluorophenoxy)benzonitrile
CID 143183138
methyl 1-[(2-cyano-6-fluorophenoxy)methyl]cyclopropane-1-carboxylate
CID 167963283
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
4-fluoro-2-[[2-fluoro-6-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107902742
2-[(4-methoxyphenyl)methoxy]-3-methylbenzonitrile
CID 107107472
3-fluoro-2-(2-phenylmethoxyphenyl)benzonitrile
CID 169493439
3-[[5,11,17,23-tetratert-butyl-27-[(3-cyanophenyl)methoxy]-26,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxymethyl]benzonitrile
CID 15866063

Frequently Asked Questions

What is the IUPAC name of 2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile?
The IUPAC name of 2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile (CID 175756019) is 2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile?
The canonical SMILES for 2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile is CC(C)(C)c1cc(COc2c(F)cccc2C#N)cc(COc2c(F)cccc2C#N)c1.
What is the InChIKey of 2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile?
The InChIKey is UNFKJHFTXCRSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O2/c1-26(2,3)21-11-17(15-31-24-19(13-29)6-4-8-22(24)27)10-18(12-21)16-32-25-20(14-30)7-5-9-23(25)28/h4-12H,15-16H2,1-3H3.
What are the key properties of 2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile?
2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile has a molecular weight of 432.47 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-tert-butyl-5-[(2-cyano-6-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 175756019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).