4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile

C11H10F4N2 — CID 114169420

IUPAC4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile
SMILESCc1ccc(C#N)c(NCC(F)(F)C(F)F)c1
InChIInChI=1S/C11H10F4N2/c1-7-2-3-8(5-16)9(4-7)17-6-11(14,15)10(12)13/h2-4,10,17H,6H2,1H3
InChIKeyFOUOQKIHHWVORK-UHFFFAOYSA-N
MW246.21 g/mol
LogP3.18
Rot. Bonds4

About 4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile

4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile (PubChem CID 114169420) has the molecular formula C11H10F4N2 and a molecular weight of 246.21 g/mol. Its IUPAC name is 4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile
PubChem CID114169420
Molecular FormulaC11H10F4N2
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Name4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile
SMILESCc1ccc(C#N)c(NCC(F)(F)C(F)F)c1
InChIInChI=1S/C11H10F4N2/c1-7-2-3-8(5-16)9(4-7)17-6-11(14,15)10(12)13/h2-4,10,17H,6H2,1H3
InChIKeyFOUOQKIHHWVORK-UHFFFAOYSA-N
XLogP3.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylbutylamino)-4-methylbenzonitrile
CID 103461763
4-methyl-2-(prop-2-ynylamino)benzonitrile
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4-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]benzonitrile
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2-(2-aminobutylamino)-4-methylbenzonitrile
CID 63731405
2-amino-5-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 106290007
4-amino-3-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 114169063
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzonitrile
CID 62313204
4-methyl-2-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 62309036
2-[(2-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 62308969
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile
CID 106305976
2-(1-hydroxypropan-2-ylamino)-4-methylbenzonitrile
CID 55135953
4-methyl-N-(2,2,3,3-tetrafluoropropyl)pyridin-2-amine
CID 106293621

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile?
The IUPAC name of 4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile (CID 114169420) is 4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile.
What is the SMILES notation for 4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile?
The canonical SMILES for 4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile is Cc1ccc(C#N)c(NCC(F)(F)C(F)F)c1.
What is the InChIKey of 4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile?
The InChIKey is FOUOQKIHHWVORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2/c1-7-2-3-8(5-16)9(4-7)17-6-11(14,15)10(12)13/h2-4,10,17H,6H2,1H3.
What are the key properties of 4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile?
4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile has a molecular weight of 246.21 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,2,3,3-tetrafluoropropylamino)benzonitrile is sourced from PubChem (CID 114169420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).