2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile

C10H15F2N — CID 163471796

IUPAC2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile
SMILESC=C(F)C(F)C(C#N)C(C)CCC
InChIInChI=1S/C10H15F2N/c1-4-5-7(2)9(6-13)10(12)8(3)11/h7,9-10H,3-5H2,1-2H3
InChIKeyBXCMOCDCFQYTHD-UHFFFAOYSA-N
MW187.23 g/mol
LogP3.38
Rot. Bonds5

About 2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile

2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile (PubChem CID 163471796) has the molecular formula C10H15F2N and a molecular weight of 187.23 g/mol. Its IUPAC name is 2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile.

Molecular Properties

Compound Name2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile
PubChem CID163471796
Molecular FormulaC10H15F2N
Molecular Weight187.23 g/mol
Exact Mass187.12
IUPAC Name2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile
SMILESC=C(F)C(F)C(C#N)C(C)CCC
InChIInChI=1S/C10H15F2N/c1-4-5-7(2)9(6-13)10(12)8(3)11/h7,9-10H,3-5H2,1-2H3
InChIKeyBXCMOCDCFQYTHD-UHFFFAOYSA-N
XLogP3.38
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-fluoro-2,4-dimethylhept-1-ene
CID 145493748
2,3-difluorohex-1-ene
CID 91244132
(2S,3R)-3-methyl-2-propylhexanenitrile
CID 89095709
(2S,3R)-2-fluoro-3-methylhexane
CID 142291573
6-methyl-4-methylidene-2-propylheptanenitrile
CID 174255423
(2S)-2-hydroxypentanenitrile
CID 12548639
(3S)-3-hydroxy-2-propylhexanenitrile
CID 176920962
(2R)-3-methylhexan-2-ol
CID 88692749
1,1,2-trifluoro-3-methylhexan-1-ol
CID 89339704
CID 5485152
CID 5485152
3-fluoro-2,2,4-trimethylheptane
CID 123271530
2-ethylpentanenitrile;phosphoric acid;hydrate
CID 87127750

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile?
The IUPAC name of 2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile (CID 163471796) is 2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile.
What is the SMILES notation for 2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile?
The canonical SMILES for 2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile is C=C(F)C(F)C(C#N)C(C)CCC.
What is the InChIKey of 2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile?
The InChIKey is BXCMOCDCFQYTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N/c1-4-5-7(2)9(6-13)10(12)8(3)11/h7,9-10H,3-5H2,1-2H3.
What are the key properties of 2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile?
2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile has a molecular weight of 187.23 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-difluoroprop-2-enyl)-3-methylhexanenitrile is sourced from PubChem (CID 163471796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).