2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile

C12H10F4N2 — CID 106212220

IUPAC2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC2(C(F)(F)F)CC2)c1F
InChIInChI=1S/C12H10F4N2/c13-10-8(6-17)2-1-3-9(10)7-18-11(4-5-11)12(14,15)16/h1-3,18H,4-5,7H2
InChIKeyVJIYQVZWNDOQCK-UHFFFAOYSA-N
MW258.22 g/mol
LogP2.88
Rot. Bonds3

About 2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile

2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile (PubChem CID 106212220) has the molecular formula C12H10F4N2 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile
PubChem CID106212220
Molecular FormulaC12H10F4N2
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNC2(C(F)(F)F)CC2)c1F
InChIInChI=1S/C12H10F4N2/c13-10-8(6-17)2-1-3-9(10)7-18-11(4-5-11)12(14,15)16/h1-3,18H,4-5,7H2
InChIKeyVJIYQVZWNDOQCK-UHFFFAOYSA-N
XLogP2.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Methylaminomethyl)benzonitrile
CID 457595
Benzonitrile, 3-((propylamino)methyl)-
CID 457597
Benzonitrile, 3-((butylamino)methyl)-
CID 457598
Benzenemethanamine, N-ethyl-3-(trifluoromethyl)-
CID 485415
Benzenemethanamine, N-pentyl-3-(trifluoromethyl)-
CID 485419
3-((Ethylamino)methyl)benzonitrile
CID 457596
Benzonitrile, 3-[(pentylamino)methyl]-
CID 457599
3-((Isopropylamino)methyl)benzonitrile
CID 485406
Benzenemethanamine, N-propyl-3-(trifluoromethyl)-
CID 485416
Benzenemethanamine, N-(1-methylethyl)-3-(trifluoromethyl)-
CID 485417
Benzenemethanamine, N-butyl-3-(trifluoromethyl)-
CID 485418
3-(Butylaminomethyl)benzonitrile;hydrochloride
CID 49796004

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile (CID 106212220) is 2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile is N#Cc1cccc(CNC2(C(F)(F)F)CC2)c1F.
What is the InChIKey of 2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile?
The InChIKey is VJIYQVZWNDOQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2/c13-10-8(6-17)2-1-3-9(10)7-18-11(4-5-11)12(14,15)16/h1-3,18H,4-5,7H2.
What are the key properties of 2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile?
2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile has a molecular weight of 258.22 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[[1-(trifluoromethyl)cyclopropyl]amino]methyl]benzonitrile is sourced from PubChem (CID 106212220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).