(2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile

C9H8BrFN2 — CID 51675216

IUPAC(2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile
SMILESCN[C@H](C#N)c1cc(Br)ccc1F
InChIInChI=1S/C9H8BrFN2/c1-13-9(5-12)7-4-6(10)2-3-8(7)11/h2-4,9,13H,1H3/t9-/m1/s1
InChIKeySPYNNNSYDFODHN-SECBINFHSA-N
MW243.08 g/mol
LogP2.37
Rot. Bonds2

About (2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile

(2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile (PubChem CID 51675216) has the molecular formula C9H8BrFN2 and a molecular weight of 243.08 g/mol. Its IUPAC name is (2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile.

Molecular Properties

Compound Name(2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile
PubChem CID51675216
Molecular FormulaC9H8BrFN2
Molecular Weight243.08 g/mol
Exact Mass241.99
IUPAC Name(2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile
SMILESCN[C@H](C#N)c1cc(Br)ccc1F
InChIInChI=1S/C9H8BrFN2/c1-13-9(5-12)7-4-6(10)2-3-8(7)11/h2-4,9,13H,1H3/t9-/m1/s1
InChIKeySPYNNNSYDFODHN-SECBINFHSA-N
XLogP2.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.08
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile
CID 43364618
2-(5-bromo-2-fluorophenyl)-2-(cyclopropylamino)acetonitrile
CID 43151679
(2R)-2-(2-fluorophenyl)-2-(methylamino)acetonitrile
CID 28520327
2-(benzylamino)-2-(5-bromo-2-fluorophenyl)acetonitrile
CID 54886867
1-(5-bromo-2-fluorophenyl)-1-(2,5-difluorophenyl)-N-methylmethanamine
CID 43482895
1-(5-bromo-2-fluorophenyl)-N-methyl-1-(2,4,5-trifluorophenyl)methanamine
CID 103302180
2-(6-bromo-1H-indol-3-yl)-2-(methylamino)acetonitrile
CID 10422893
4-bromo-2-(difluoromethyl)-1-fluorobenzene
CID 2761161
2-(5-bromo-2-fluorophenyl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 54887098
2-(2,4-dichlorophenyl)-2-(methylamino)acetonitrile
CID 43115042
2-(3-bromophenyl)-2-(methylamino)acetonitrile
CID 43114986
1-(5-bromo-2-fluorophenyl)-1-(4-bromo-2-methylphenyl)-N-methylmethanamine
CID 105011744

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile?
The IUPAC name of (2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile (CID 51675216) is (2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile.
What is the SMILES notation for (2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile?
The canonical SMILES for (2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile is CN[C@H](C#N)c1cc(Br)ccc1F.
What is the InChIKey of (2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile?
The InChIKey is SPYNNNSYDFODHN-SECBINFHSA-N. The full InChI is InChI=1S/C9H8BrFN2/c1-13-9(5-12)7-4-6(10)2-3-8(7)11/h2-4,9,13H,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile?
(2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile has a molecular weight of 243.08 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-2-fluorophenyl)-2-(methylamino)acetonitrile is sourced from PubChem (CID 51675216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).