3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile

C20H21FN2 — CID 166089118

IUPAC3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(C#N)cc1.CC(C)c1ccc(C#N)cc1F
InChIInChI=1S/C10H10FN.C10H11N/c1-7(2)9-4-3-8(6-12)5-10(9)11;1-8(2)10-5-3-9(7-11)4-6-10/h3-5,7H,1-2H3;3-6,8H,1-2H3
InChIKeyVBMOKLLFZWWRCK-UHFFFAOYSA-N
MW308.40 g/mol
LogP5.50
Rot. Bonds2

About 3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile

3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile (PubChem CID 166089118) has the molecular formula C20H21FN2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
PubChem CID166089118
Molecular FormulaC20H21FN2
Molecular Weight308.40 g/mol
Exact Mass308.17
IUPAC Name3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
SMILESCC(C)c1ccc(C#N)cc1.CC(C)c1ccc(C#N)cc1F
InChIInChI=1S/C10H10FN.C10H11N/c1-7(2)9-4-3-8(6-12)5-10(9)11;1-8(2)10-5-3-9(7-11)4-6-10/h3-5,7H,1-2H3;3-6,8H,1-2H3
InChIKeyVBMOKLLFZWWRCK-UHFFFAOYSA-N
XLogP5.50
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.40
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile
CID 110028663
1,3-difluoro-2,5-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene
CID 157344584
3-fluoro-4-[(4-propan-2-ylphenyl)sulfinylmethyl]benzonitrile
CID 64692306
4-(difluoromethyl)-2-fluoro-1-propan-2-ylbenzene
CID 139295380
3-fluoro-4-(5-methyl-2-propan-2-ylphenoxy)benzonitrile
CID 43657438
3-fluoro-4-(3-methyl-4-propan-2-ylphenoxy)benzonitrile
CID 43657439
(1S)-1-(3-fluoro-4-propan-2-ylphenyl)ethanol
CID 171600588
4-[1-(4-chlorophenyl)ethyl]benzonitrile
CID 77428758
cumene;2,4-difluoro-1-propan-2-ylbenzene
CID 156717467
4-[(1S)-2-chloro-1-hydroxyethyl]-3-fluorobenzonitrile
CID 130621170
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile?
The IUPAC name of 3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile (CID 166089118) is 3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile.
What is the SMILES notation for 3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile?
The canonical SMILES for 3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile is CC(C)c1ccc(C#N)cc1.CC(C)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile?
The InChIKey is VBMOKLLFZWWRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN.C10H11N/c1-7(2)9-4-3-8(6-12)5-10(9)11;1-8(2)10-5-3-9(7-11)4-6-10/h3-5,7H,1-2H3;3-6,8H,1-2H3.
What are the key properties of 3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile?
3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile has a molecular weight of 308.40 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile is sourced from PubChem (CID 166089118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).