3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile

C15H12BrFN2 — CID 107598019

IUPAC3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile
SMILESCC(Nc1c(F)cccc1Br)c1cccc(C#N)c1
InChIInChI=1S/C15H12BrFN2/c1-10(12-5-2-4-11(8-12)9-18)19-15-13(16)6-3-7-14(15)17/h2-8,10,19H,1H3
InChIKeyRBMHVXIDSYYYLX-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.63
Rot. Bonds3

About 3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile

3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile (PubChem CID 107598019) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile
PubChem CID107598019
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile
SMILESCC(Nc1c(F)cccc1Br)c1cccc(C#N)c1
InChIInChI=1S/C15H12BrFN2/c1-10(12-5-2-4-11(8-12)9-18)19-15-13(16)6-3-7-14(15)17/h2-8,10,19H,1H3
InChIKeyRBMHVXIDSYYYLX-UHFFFAOYSA-N
XLogP4.63
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile
CID 43775061
2-bromo-6-fluoro-N-[1-(4-propan-2-ylphenyl)ethyl]aniline
CID 107597769
3-[1-(2,4,6-trimethylanilino)ethyl]benzonitrile
CID 60924468
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
2-bromo-6-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 107597790
4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile
CID 78988350
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline
CID 107598516
3-[1-(3-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43787606
3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81382624
2-bromo-6-fluoro-N-propan-2-ylaniline
CID 103747956
2-bromo-6-fluoro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 107598513
3-(1-hydrazinylethyl)benzonitrile
CID 63990931

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile?
The IUPAC name of 3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile (CID 107598019) is 3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile is CC(Nc1c(F)cccc1Br)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile?
The InChIKey is RBMHVXIDSYYYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-10(12-5-2-4-11(8-12)9-18)19-15-13(16)6-3-7-14(15)17/h2-8,10,19H,1H3.
What are the key properties of 3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile?
3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile has a molecular weight of 319.18 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile is sourced from PubChem (CID 107598019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).