2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile

C15H12BrFN2 — CID 54887028

IUPAC2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile
SMILESCc1ccccc1NC(C#N)c1ccc(Br)cc1F
InChIInChI=1S/C15H12BrFN2/c1-10-4-2-3-5-14(10)19-15(9-18)12-7-6-11(16)8-13(12)17/h2-8,15,19H,1H3
InChIKeyQTPTUQFCELRCNB-UHFFFAOYSA-N
MW319.18 g/mol
LogP4.57
Rot. Bonds3

About 2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile

2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile (PubChem CID 54887028) has the molecular formula C15H12BrFN2 and a molecular weight of 319.18 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile
PubChem CID54887028
Molecular FormulaC15H12BrFN2
Molecular Weight319.18 g/mol
Exact Mass318.02
IUPAC Name2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile
SMILESCc1ccccc1NC(C#N)c1ccc(Br)cc1F
InChIInChI=1S/C15H12BrFN2/c1-10-4-2-3-5-14(10)19-15(9-18)12-7-6-11(16)8-13(12)17/h2-8,15,19H,1H3
InChIKeyQTPTUQFCELRCNB-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluorophenyl)-2-(2-methylanilino)acetonitrile
CID 54886939
2-(4-bromo-2-fluorophenyl)-2-(3-methylanilino)acetonitrile
CID 54886740
2-(5-chloro-2-fluorophenyl)-2-(2-methylanilino)acetonitrile
CID 114843485
2-(4-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile
CID 43364618
2-(4-bromo-2-fluorophenyl)-2-(3-chloroanilino)acetonitrile
CID 54887298
2-(4-bromo-2-fluorophenyl)-2-(propylamino)acetonitrile
CID 43364620
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylaniline
CID 82962050
2-(4-bromo-2-fluorophenyl)-2-(cyclopentylamino)acetonitrile
CID 54894227
(4-bromo-2-fluorophenyl)-(2-methylphenyl)methanol
CID 63894705
(2R)-2-(2-hydroxyanilino)-2-(2-methylphenyl)acetonitrile
CID 100954414
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-propan-2-ylaniline
CID 82961349
(2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile
CID 51675216

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile (CID 54887028) is 2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile is Cc1ccccc1NC(C#N)c1ccc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile?
The InChIKey is QTPTUQFCELRCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2/c1-10-4-2-3-5-14(10)19-15(9-18)12-7-6-11(16)8-13(12)17/h2-8,15,19H,1H3.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile?
2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile has a molecular weight of 319.18 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile is sourced from PubChem (CID 54887028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).