4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile

C21H30FNO — CID 162500440

IUPAC4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile
SMILESCC(C)Cc1cc(C#N)c(F)c(C(C)C)c1CC(=O)CC(C)(C)C
InChIInChI=1S/C21H30FNO/c1-13(2)8-15-9-16(12-23)20(22)19(14(3)4)18(15)10-17(24)11-21(5,6)7/h9,13-14H,8,10-11H2,1-7H3
InChIKeyDNHXPUIUVPIOPA-UHFFFAOYSA-N
MW331.48 g/mol
LogP5.57
Rot. Bonds6

About 4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile

4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile (PubChem CID 162500440) has the molecular formula C21H30FNO and a molecular weight of 331.48 g/mol. Its IUPAC name is 4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile
PubChem CID162500440
Molecular FormulaC21H30FNO
Molecular Weight331.48 g/mol
Exact Mass331.23
IUPAC Name4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile
SMILESCC(C)Cc1cc(C#N)c(F)c(C(C)C)c1CC(=O)CC(C)(C)C
InChIInChI=1S/C21H30FNO/c1-13(2)8-15-9-16(12-23)20(22)19(14(3)4)18(15)10-17(24)11-21(5,6)7/h9,13-14H,8,10-11H2,1-7H3
InChIKeyDNHXPUIUVPIOPA-UHFFFAOYSA-N
XLogP5.57
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.48
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid
CID 151501744
2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetic acid;ethane
CID 142522461
tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine
CID 142522437
2-(4-cyano-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide
CID 142522392
5-ethyl-2-fluoro-4-(2-methylpropyl)benzonitrile
CID 171515760
2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]-N-[[3-(2-hydroxypropan-2-yl)-1,2-oxazol-5-yl]sulfonyl]acetamide
CID 166048001
N-[amino-[4-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide;sulfane
CID 158443671
2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]acetamide
CID 155571398
2,3-difluoro-5-(2-hydroxypropan-2-yl)benzonitrile
CID 131467093
3-cyano-4,5-difluorobenzoic acid
CID 105440371
ethyl 3-[4,5-dicyano-2-(3-ethoxy-2-methyl-3-oxopropyl)phenyl]-2-methylpropanoate
CID 10784472
2,6-dimethylheptan-4-one;2,2,6-trimethylheptan-4-one
CID 167674911

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile?
The IUPAC name of 4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile (CID 162500440) is 4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile.
What is the SMILES notation for 4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile?
The canonical SMILES for 4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile is CC(C)Cc1cc(C#N)c(F)c(C(C)C)c1CC(=O)CC(C)(C)C.
What is the InChIKey of 4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile?
The InChIKey is DNHXPUIUVPIOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FNO/c1-13(2)8-15-9-16(12-23)20(22)19(14(3)4)18(15)10-17(24)11-21(5,6)7/h9,13-14H,8,10-11H2,1-7H3.
What are the key properties of 4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile?
4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile has a molecular weight of 331.48 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-2-oxopentyl)-2-fluoro-5-(2-methylpropyl)-3-propan-2-ylbenzonitrile is sourced from PubChem (CID 162500440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).