3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile

C10H8F4N2 — CID 70982475

IUPAC3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile
SMILESN#Cc1cc(F)cc(NCCC(F)(F)F)c1
InChIInChI=1S/C10H8F4N2/c11-8-3-7(6-15)4-9(5-8)16-2-1-10(12,13)14/h3-5,16H,1-2H2
InChIKeyBEDDOLBCQOFSJI-UHFFFAOYSA-N
MW232.18 g/mol
LogP3.06
Rot. Bonds3

About 3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile

3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile (PubChem CID 70982475) has the molecular formula C10H8F4N2 and a molecular weight of 232.18 g/mol. Its IUPAC name is 3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile
PubChem CID70982475
Molecular FormulaC10H8F4N2
Molecular Weight232.18 g/mol
Exact Mass232.06
IUPAC Name3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile
SMILESN#Cc1cc(F)cc(NCCC(F)(F)F)c1
InChIInChI=1S/C10H8F4N2/c11-8-3-7(6-15)4-9(5-8)16-2-1-10(12,13)14/h3-5,16H,1-2H2
InChIKeyBEDDOLBCQOFSJI-UHFFFAOYSA-N
XLogP3.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-fluoro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]benzonitrile
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3,5-difluoro-N-(4,4,4-trifluorobutyl)aniline
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3,5-difluoro-4-(4,4,4-trifluorobutylamino)benzonitrile
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3-fluoro-5-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
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3,4,5-trifluoro-N-(3,3,3-trifluoropropyl)aniline
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3-[2-(5-bromothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
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3-[2-(5-chlorothiophen-2-yl)ethylamino]-5-fluorobenzonitrile
CID 106034984
3-[2-(cyclohexen-1-yl)ethylamino]-5-fluorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile?
The IUPAC name of 3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile (CID 70982475) is 3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile.
What is the SMILES notation for 3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile?
The canonical SMILES for 3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile is N#Cc1cc(F)cc(NCCC(F)(F)F)c1.
What is the InChIKey of 3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile?
The InChIKey is BEDDOLBCQOFSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4N2/c11-8-3-7(6-15)4-9(5-8)16-2-1-10(12,13)14/h3-5,16H,1-2H2.
What are the key properties of 3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile?
3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile has a molecular weight of 232.18 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(3,3,3-trifluoropropylamino)benzonitrile is sourced from PubChem (CID 70982475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).