2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

C10H12ClF3N2 — CID 87395514

IUPAC2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCCCCl)CCC(F)(F)F
InChIInChI=1S/C10H12ClF3N2/c11-6-2-1-3-9(7-15,8-16)4-5-10(12,13)14/h1-6H2
InChIKeyWYHDZAUPNBEXTK-UHFFFAOYSA-N
MW252.67 g/mol
LogP3.77
Rot. Bonds6

About 2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile

2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (PubChem CID 87395514) has the molecular formula C10H12ClF3N2 and a molecular weight of 252.67 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.

Molecular Properties

Compound Name2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
PubChem CID87395514
Molecular FormulaC10H12ClF3N2
Molecular Weight252.67 g/mol
Exact Mass252.06
IUPAC Name2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
SMILESN#CC(C#N)(CCCCCl)CCC(F)(F)F
InChIInChI=1S/C10H12ClF3N2/c11-6-2-1-3-9(7-15,8-16)4-5-10(12,13)14/h1-6H2
InChIKeyWYHDZAUPNBEXTK-UHFFFAOYSA-N
XLogP3.77
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.67
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoroethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 87395428
6-chloro-1,1,1-trifluorohexane
CID 54556371
2-[3,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-3-(trifluoromethyl)nonyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 174505409
2-(3-oxobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 58879046
1,1,5-trichloro-1-fluoropentane
CID 559210
2-(pyrimidin-5-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 87697058
2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 22185754
2-[(5-fluoro-2-pyridinyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 71378735
2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 22235017
2-chloro-6,6,6-trifluoro-2-methylhexanenitrile
CID 116536084
2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 87696734
ethyl 3,3-dicyano-6,6,6-trifluorohexanoate
CID 58586383

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The IUPAC name of 2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile (CID 87395514) is 2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile.
What is the SMILES notation for 2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The canonical SMILES for 2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is N#CC(C#N)(CCCCCl)CCC(F)(F)F.
What is the InChIKey of 2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
The InChIKey is WYHDZAUPNBEXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N2/c11-6-2-1-3-9(7-15,8-16)4-5-10(12,13)14/h1-6H2.
What are the key properties of 2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile?
2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile has a molecular weight of 252.67 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-2-(3,3,3-trifluoropropyl)propanedinitrile is sourced from PubChem (CID 87395514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).