2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile

C11H18F3NO — CID 116536357

IUPAC2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile
SMILESCCC(C)(C#N)C(C)(O)CCCC(F)(F)F
InChIInChI=1S/C11H18F3NO/c1-4-9(2,8-15)10(3,16)6-5-7-11(12,13)14/h16H,4-7H2,1-3H3
InChIKeySHNIEUIKABRDRK-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.41
Rot. Bonds5

About 2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile

2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile (PubChem CID 116536357) has the molecular formula C11H18F3NO and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile.

Molecular Properties

Compound Name2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile
PubChem CID116536357
Molecular FormulaC11H18F3NO
Molecular Weight237.26 g/mol
Exact Mass237.13
IUPAC Name2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile
SMILESCCC(C)(C#N)C(C)(O)CCCC(F)(F)F
InChIInChI=1S/C11H18F3NO/c1-4-9(2,8-15)10(3,16)6-5-7-11(12,13)14/h16H,4-7H2,1-3H3
InChIKeySHNIEUIKABRDRK-UHFFFAOYSA-N
XLogP3.41
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7,7,7-trifluoro-3-hydroxy-2,2,3-trimethylheptanenitrile
CID 116536353
1,1,1,6,6,6-hexafluoro-2-methylhexan-2-ol
CID 116535920
6,6,6-trifluoro-2-(3-hydroxypropoxy)-2-methylhexanenitrile
CID 103376454
3-ethyl-7,7,7-trifluoroheptan-3-ol
CID 86640092
2-chloro-6,6,6-trifluoro-2-methylhexanenitrile
CID 116536084
2-bromo-6,6,6-trifluoro-2-methylhexanenitrile
CID 116536085
2-(ethylamino)-6,6,6-trifluoro-2-methylhexanenitrile
CID 116535435
2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid
CID 116536109
3-hydroxy-2,2,3-trimethyloctanenitrile
CID 80560062
1,1,6,6,6-pentafluorohexan-1-ol
CID 143019426
6,6,6-trifluoro-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 116535437
3-methyl-3-(4,4,4-trifluorobutylamino)pentan-1-ol
CID 106175291

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile?
The IUPAC name of 2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile (CID 116536357) is 2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile.
What is the SMILES notation for 2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile?
The canonical SMILES for 2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile is CCC(C)(C#N)C(C)(O)CCCC(F)(F)F.
What is the InChIKey of 2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile?
The InChIKey is SHNIEUIKABRDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO/c1-4-9(2,8-15)10(3,16)6-5-7-11(12,13)14/h16H,4-7H2,1-3H3.
What are the key properties of 2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile?
2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile has a molecular weight of 237.26 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7,7,7-trifluoro-3-hydroxy-2,3-dimethylheptanenitrile is sourced from PubChem (CID 116536357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).