3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile

C15H12BrFN2 — CID 64537416

IUPAC3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile
SMILESN#CC(CNc1cc(Br)ccc1F)c1ccccc1
InChIInChI=1S/C15H12BrFN2/c16-13-6-7-14(17)15(8-13)19-10-12(9-18)11-4-2-1-3-5-11/h1-8,12,19H,10H2
InChIKeyMEWMUTXVPADORQ-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.31
Rot. Bonds4

About 3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile

3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile (PubChem CID 64537416) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile
PubChem CID64537416
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile
SMILESN#CC(CNc1cc(Br)ccc1F)c1ccccc1
InChIInChI=1S/C15H12BrFN2/c16-13-6-7-14(17)15(8-13)19-10-12(9-18)11-4-2-1-3-5-11/h1-8,12,19H,10H2
InChIKeyMEWMUTXVPADORQ-UHFFFAOYSA-N
XLogP4.31
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.18
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-4-chloroanilino)-2-phenylpropanenitrile
CID 81270267
3-(4-bromo-2,6-difluoroanilino)-2-phenylpropanenitrile
CID 65467468
3-(2-methylsulfanylanilino)-2-phenylpropanenitrile
CID 107644775
3-(3-chloro-2-fluoroanilino)-2-phenylpropanenitrile
CID 64537008
3-(2,6-dibromo-4-methylanilino)-2-phenylpropanenitrile
CID 64537621
3-(2,5-dibromoanilino)-2-methylpropanenitrile
CID 61466960
(2R)-1-(5-bromo-2-fluoroanilino)propan-2-ol
CID 93345470
5-bromo-N-(2,2-difluoro-2-phenylethyl)-2-fluoroaniline
CID 116788850
3-(2,5-difluoroanilino)-2-methylpropanenitrile
CID 43367507
5-bromo-N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoroaniline
CID 115526124
3-(tert-butylamino)-2-phenylpropanenitrile
CID 64536204
1-(3-bromophenyl)-2-(5-chloro-2-fluoroanilino)ethanol
CID 60909028

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile?
The IUPAC name of 3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile (CID 64537416) is 3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile.
What is the SMILES notation for 3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile?
The canonical SMILES for 3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile is N#CC(CNc1cc(Br)ccc1F)c1ccccc1.
What is the InChIKey of 3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile?
The InChIKey is MEWMUTXVPADORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c16-13-6-7-14(17)15(8-13)19-10-12(9-18)11-4-2-1-3-5-11/h1-8,12,19H,10H2.
What are the key properties of 3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile?
3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile has a molecular weight of 319.18 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluoroanilino)-2-phenylpropanenitrile is sourced from PubChem (CID 64537416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).