2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile

C12H13ClFNO — CID 79412323

IUPAC2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile
SMILESCCCC(C#N)C(O)c1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO/c1-2-4-8(7-15)12(16)11-9(13)5-3-6-10(11)14/h3,5-6,8,12,16H,2,4H2,1H3
InChIKeyHCCKSZNRFILPKR-UHFFFAOYSA-N
MW241.69 g/mol
LogP3.45
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile

2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile (PubChem CID 79412323) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile
PubChem CID79412323
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile
SMILESCCCC(C#N)C(O)c1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO/c1-2-4-8(7-15)12(16)11-9(13)5-3-6-10(11)14/h3,5-6,8,12,16H,2,4H2,1H3
InChIKeyHCCKSZNRFILPKR-UHFFFAOYSA-N
XLogP3.45
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900532
(1S,2R)-1-amino-1-(2-chloro-6-fluorophenyl)pentan-2-ol
CID 171161505
2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]butanenitrile
CID 104819040
(2R)-2-amino-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 28700571
(2R)-2-chloro-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 94056862
(2S)-2-chloro-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 94056861
2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol
CID 83925234
2-(2-chloro-6-fluorophenyl)-4-methylpentanenitrile
CID 82080909
2-(2-chloro-6-fluorophenyl)-5,5-dimethyl-3-oxohexanenitrile
CID 43334022
2-[hydroxy(naphthalen-1-yl)methyl]pentanenitrile
CID 79412199
2-(2-chloro-6-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 113422114
(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methanol
CID 63895060

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile (CID 79412323) is 2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile is CCCC(C#N)C(O)c1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile?
The InChIKey is HCCKSZNRFILPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO/c1-2-4-8(7-15)12(16)11-9(13)5-3-6-10(11)14/h3,5-6,8,12,16H,2,4H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile?
2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile has a molecular weight of 241.69 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)-hydroxymethyl]pentanenitrile is sourced from PubChem (CID 79412323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).