1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile

C18H22FNO — CID 116532488

IUPAC1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(C2(O)CCc3cc(F)ccc32)CC1
InChIInChI=1S/C18H22FNO/c1-16(2)7-9-17(12-20,10-8-16)18(21)6-5-13-11-14(19)3-4-15(13)18/h3-4,11,21H,5-10H2,1-2H3
InChIKeyZSEOVHQSIGFISS-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.07
Rot. Bonds1

About 1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile

1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile (PubChem CID 116532488) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile
PubChem CID116532488
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC Name1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(C2(O)CCc3cc(F)ccc32)CC1
InChIInChI=1S/C18H22FNO/c1-16(2)7-9-17(12-20,10-8-16)18(21)6-5-13-11-14(19)3-4-15(13)18/h3-4,11,21H,5-10H2,1-2H3
InChIKeyZSEOVHQSIGFISS-UHFFFAOYSA-N
XLogP4.07
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)cyclopentane-1-carbonitrile
CID 116532491
1-(1-hydroxy-2,3-dihydroinden-1-yl)cyclopentane-1-carbonitrile
CID 79130011
1-(ethylamino)-5-fluoro-2,3-dihydroindene-1-carbonitrile
CID 116531183
1-ethyl-5-fluoro-2,3-dihydroinden-1-ol
CID 59340428
1-(cyclopropylmethylamino)-5-fluoro-2,3-dihydroindene-1-carbonitrile
CID 116531236
1-(difluoromethyl)-5-fluoro-2,3-dihydroinden-1-ol
CID 116531692
1-(4-fluoro-2-hydroxyphenyl)cyclopropane-1-carbonitrile
CID 84767283
1-[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]-5-fluoro-2,3-dihydroinden-1-ol
CID 116532506
6-fluorospiro[1,2-dihydroindene-3,2'-oxirane]
CID 116532256
1-(4-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)cycloheptane-1-carbonitrile
CID 83069284
5-fluoro-1-(oxan-4-yl)-2,3-dihydroinden-1-ol
CID 116531788
3-ethyl-1-(1-hydroxy-2,3-dihydroinden-1-yl)cyclopentane-1-carbonitrile
CID 79129710

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile (CID 116532488) is 1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile is CC1(C)CCC(C#N)(C2(O)CCc3cc(F)ccc32)CC1.
What is the InChIKey of 1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile?
The InChIKey is ZSEOVHQSIGFISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-16(2)7-9-17(12-20,10-8-16)18(21)6-5-13-11-14(19)3-4-15(13)18/h3-4,11,21H,5-10H2,1-2H3.
What are the key properties of 1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile?
1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile has a molecular weight of 287.38 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)-4,4-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 116532488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).