3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile

C16H18F3N — CID 65003754

IUPAC3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H18F3N/c1-3-14(4-2)9-15(10-14,11-20)12-6-5-7-13(8-12)16(17,18)19/h5-8H,3-4,9-10H2,1-2H3
InChIKeyCFDNHAUUDPTCQE-UHFFFAOYSA-N
MW281.32 g/mol
LogP5.07
Rot. Bonds3

About 3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile

3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile (PubChem CID 65003754) has the molecular formula C16H18F3N and a molecular weight of 281.32 g/mol. Its IUPAC name is 3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile
PubChem CID65003754
Molecular FormulaC16H18F3N
Molecular Weight281.32 g/mol
Exact Mass281.14
IUPAC Name3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H18F3N/c1-3-14(4-2)9-15(10-14,11-20)12-6-5-7-13(8-12)16(17,18)19/h5-8H,3-4,9-10H2,1-2H3
InChIKeyCFDNHAUUDPTCQE-UHFFFAOYSA-N
XLogP5.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.32
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3-(trifluoromethyl)phenyl]spiro[3.4]octane-2-carbonitrile
CID 65003210
1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carbonitrile
CID 43119035
6-[3-(trifluoromethyl)phenyl]-2-oxaspiro[3.3]heptane-6-carbonitrile
CID 115384855
3,3-diethyl-1-phenylcyclobutane-1-carbonitrile
CID 23294999
1-[3-(1,1-difluorobutyl)phenyl]cyclobutane-1-carbonitrile
CID 116992950
3,3-diethyl-1-(4-methylphenyl)cyclobutane-1-carbonitrile
CID 65003905
1-(4-bromophenyl)-3,3-diethylcyclobutane-1-carbonitrile
CID 65003606
2-propyl-2-[3-(trifluoromethyl)phenyl]azetidine
CID 115059013
N-[[3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]ethanamine
CID 64998074
1-(1-tert-butylcyclohexyl)-3-(trifluoromethyl)benzene
CID 59590181
4-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 63156452
N-[[5-[3-(trifluoromethyl)phenyl]spiro[2.3]hexan-5-yl]methyl]propan-1-amine
CID 65008716

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile?
The IUPAC name of 3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile (CID 65003754) is 3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile is CCC1(CC)CC(C#N)(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile?
The InChIKey is CFDNHAUUDPTCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N/c1-3-14(4-2)9-15(10-14,11-20)12-6-5-7-13(8-12)16(17,18)19/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile?
3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile has a molecular weight of 281.32 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 65003754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).