2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile

C17H19ClFN — CID 65007552

IUPAC2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile
SMILESN#CC1(c2ccc(F)cc2Cl)CC2(CCCCCC2)C1
InChIInChI=1S/C17H19ClFN/c18-15-9-13(19)5-6-14(15)17(12-20)10-16(11-17)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11H2
InChIKeyKTBOTXTZWRHUJP-UHFFFAOYSA-N
MW291.80 g/mol
LogP5.37
Rot. Bonds1

About 2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile

2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile (PubChem CID 65007552) has the molecular formula C17H19ClFN and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile
PubChem CID65007552
Molecular FormulaC17H19ClFN
Molecular Weight291.80 g/mol
Exact Mass291.12
IUPAC Name2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile
SMILESN#CC1(c2ccc(F)cc2Cl)CC2(CCCCCC2)C1
InChIInChI=1S/C17H19ClFN/c18-15-9-13(19)5-6-14(15)17(12-20)10-16(11-17)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11H2
InChIKeyKTBOTXTZWRHUJP-UHFFFAOYSA-N
XLogP5.37
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.80
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile
CID 64560794
2-(3-fluorophenyl)spiro[3.4]octane-2-carbonitrile
CID 65003209
2-(4-fluorophenyl)spiro[3.3]heptane-2-carbonitrile
CID 65009696
6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile
CID 113299070
2-(2-methylphenyl)spiro[3.5]nonane-2-carbonitrile
CID 65006560
2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile
CID 65009591
2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile
CID 82803602
1-(4-fluoro-2-hydroxyphenyl)cyclopropane-1-carbonitrile
CID 84767283
N-(2-chloro-5-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
CID 107528618
2-(3-fluorophenyl)sulfanylspiro[3.5]nonane-2-carbonitrile
CID 66070791
2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile
CID 65007551
N-[[2-(2-chloro-4-fluorophenyl)spiro[3.3]heptan-2-yl]methyl]-2-methoxyethanamine
CID 65009132

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile (CID 65007552) is 2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile is N#CC1(c2ccc(F)cc2Cl)CC2(CCCCCC2)C1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile?
The InChIKey is KTBOTXTZWRHUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN/c18-15-9-13(19)5-6-14(15)17(12-20)10-16(11-17)7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10-11H2.
What are the key properties of 2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile?
2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile has a molecular weight of 291.80 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)spiro[3.6]decane-2-carbonitrile is sourced from PubChem (CID 65007552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).