3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile

C10H10BrFN2 — CID 65437513

IUPAC3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile
SMILESCC(C#N)CNc1ccc(Br)c(F)c1
InChIInChI=1S/C10H10BrFN2/c1-7(5-13)6-14-8-2-3-9(11)10(12)4-8/h2-4,7,14H,6H2,1H3
InChIKeyRLGPTOJXKYHAOM-UHFFFAOYSA-N
MW257.11 g/mol
LogP3.16
Rot. Bonds3

About 3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile

3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile (PubChem CID 65437513) has the molecular formula C10H10BrFN2 and a molecular weight of 257.11 g/mol. Its IUPAC name is 3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile
PubChem CID65437513
Molecular FormulaC10H10BrFN2
Molecular Weight257.11 g/mol
Exact Mass256.00
IUPAC Name3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile
SMILESCC(C#N)CNc1ccc(Br)c(F)c1
InChIInChI=1S/C10H10BrFN2/c1-7(5-13)6-14-8-2-3-9(11)10(12)4-8/h2-4,7,14H,6H2,1H3
InChIKeyRLGPTOJXKYHAOM-UHFFFAOYSA-N
XLogP3.16
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloro-3-fluoroanilino)-2-methylpropanenitrile
CID 61466785
3-[4-fluoro-3-(trifluoromethyl)anilino]-2-methylpropanenitrile
CID 61228431
4-bromo-3-fluoro-N-prop-2-ynylaniline
CID 65433721
1-(4-bromo-3-fluoroanilino)-3-chloropropan-2-ol
CID 118665853
3-(2-bromo-6-fluoroanilino)-2-methylpropanenitrile
CID 107599348
2-(4-bromo-3-fluoroanilino)pentanenitrile
CID 175278343
4-bromo-N-(2,2-dimethylpropyl)-3-fluoroaniline
CID 65436695
3-(2,5-dibromoanilino)-2-methylpropanenitrile
CID 61466960
3-(2,5-difluoroanilino)-2-methylpropanenitrile
CID 43367507
methyl 2-bromo-3-(4-bromo-3-fluoroanilino)propanoate
CID 103252659
3-(4-bromo-3,5-dimethylanilino)-2-methylpropanenitrile
CID 107573585
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile
CID 43245373

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile (CID 65437513) is 3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile is CC(C#N)CNc1ccc(Br)c(F)c1.
What is the InChIKey of 3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile?
The InChIKey is RLGPTOJXKYHAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN2/c1-7(5-13)6-14-8-2-3-9(11)10(12)4-8/h2-4,7,14H,6H2,1H3.
What are the key properties of 3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile?
3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile has a molecular weight of 257.11 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluoroanilino)-2-methylpropanenitrile is sourced from PubChem (CID 65437513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).