ethane;2-(4-fluorophenyl)-2-methylbutanenitrile

C13H18FN — CID 144811138

IUPACethane;2-(4-fluorophenyl)-2-methylbutanenitrile
SMILESCC.CCC(C)(C#N)c1ccc(F)cc1
InChIInChI=1S/C11H12FN.C2H6/c1-3-11(2,8-13)9-4-6-10(12)7-5-9;1-2/h4-7H,3H2,1-2H3;1-2H3
InChIKeyOFUSQUWRADWCJB-UHFFFAOYSA-N
MW207.29 g/mol
LogP4.04
Rot. Bonds2

About ethane;2-(4-fluorophenyl)-2-methylbutanenitrile

ethane;2-(4-fluorophenyl)-2-methylbutanenitrile (PubChem CID 144811138) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is ethane;2-(4-fluorophenyl)-2-methylbutanenitrile.

Molecular Properties

Compound Nameethane;2-(4-fluorophenyl)-2-methylbutanenitrile
PubChem CID144811138
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Nameethane;2-(4-fluorophenyl)-2-methylbutanenitrile
SMILESCC.CCC(C)(C#N)c1ccc(F)cc1
InChIInChI=1S/C11H12FN.C2H6/c1-3-11(2,8-13)9-4-6-10(12)7-5-9;1-2/h4-7H,3H2,1-2H3;1-2H3
InChIKeyOFUSQUWRADWCJB-UHFFFAOYSA-N
XLogP4.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-tert-butylphenyl)-2-methylbutanenitrile
CID 117047788
(2S)-2-(4-bromophenyl)-2-methylbutanenitrile
CID 129390929
2-(2,4-difluorophenyl)-2-methylbutanenitrile
CID 117047762
2-(3-bromo-5-fluorophenyl)-2-methylbutanenitrile
CID 130133589
2-(4-fluoro-2-methylphenyl)-2-methylbutanenitrile
CID 130133632
2-(4-fluorophenyl)-2-hydroxypropanenitrile
CID 57349674
2-(3,4-dihydroxyphenyl)-2-methylbutanenitrile
CID 58364008
2-[4-(4-fluorophenyl)phenyl]-2-methylpropanenitrile
CID 82084297
2-(3,5-dibromophenyl)-2-methylbutanenitrile
CID 130133609
2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile
CID 82111083
(3R)-3-amino-3-(4-fluorophenyl)butanenitrile
CID 131059334
2-(2-fluoro-5-methylphenyl)-2-methylbutanenitrile
CID 130133642

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-fluorophenyl)-2-methylbutanenitrile?
The IUPAC name of ethane;2-(4-fluorophenyl)-2-methylbutanenitrile (CID 144811138) is ethane;2-(4-fluorophenyl)-2-methylbutanenitrile.
What is the SMILES notation for ethane;2-(4-fluorophenyl)-2-methylbutanenitrile?
The canonical SMILES for ethane;2-(4-fluorophenyl)-2-methylbutanenitrile is CC.CCC(C)(C#N)c1ccc(F)cc1.
What is the InChIKey of ethane;2-(4-fluorophenyl)-2-methylbutanenitrile?
The InChIKey is OFUSQUWRADWCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN.C2H6/c1-3-11(2,8-13)9-4-6-10(12)7-5-9;1-2/h4-7H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;2-(4-fluorophenyl)-2-methylbutanenitrile?
ethane;2-(4-fluorophenyl)-2-methylbutanenitrile has a molecular weight of 207.29 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-fluorophenyl)-2-methylbutanenitrile is sourced from PubChem (CID 144811138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).