2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile

C14H18BrFN2 — CID 115129813

IUPAC2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile
SMILESCC(C)(C#N)NCC(C)(C)c1cc(Br)ccc1F
InChIInChI=1S/C14H18BrFN2/c1-13(2,9-18-14(3,4)8-17)11-7-10(15)5-6-12(11)16/h5-7,18H,9H2,1-4H3
InChIKeyMPTINUAOOIYOKQ-UHFFFAOYSA-N
MW313.21 g/mol
LogP3.76
Rot. Bonds4

About 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile

2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile (PubChem CID 115129813) has the molecular formula C14H18BrFN2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile
PubChem CID115129813
Molecular FormulaC14H18BrFN2
Molecular Weight313.21 g/mol
Exact Mass312.06
IUPAC Name2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile
SMILESCC(C)(C#N)NCC(C)(C)c1cc(Br)ccc1F
InChIInChI=1S/C14H18BrFN2/c1-13(2,9-18-14(3,4)8-17)11-7-10(15)5-6-12(11)16/h5-7,18H,9H2,1-4H3
InChIKeyMPTINUAOOIYOKQ-UHFFFAOYSA-N
XLogP3.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-fluorophenyl)-N-(bromomethyl)-2-methylpropan-1-amine
CID 115262615
2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile
CID 82966921
2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile
CID 115129621
1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropan-2-ol
CID 115137230
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde
CID 115223587
N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197606
1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one
CID 115235320
3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine
CID 115120210
4-bromo-2-(4-bromo-2-methylpentan-2-yl)-1-fluorobenzene
CID 79739124
N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]-2-methylbutane-1,4-diamine
CID 115203524
4-(5-bromo-2-fluorophenyl)-N-ethyl-4-methylpentan-2-amine
CID 79739119
2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile
CID 82964522

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile?
The IUPAC name of 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile (CID 115129813) is 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile?
The canonical SMILES for 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile is CC(C)(C#N)NCC(C)(C)c1cc(Br)ccc1F.
What is the InChIKey of 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile?
The InChIKey is MPTINUAOOIYOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2/c1-13(2,9-18-14(3,4)8-17)11-7-10(15)5-6-12(11)16/h5-7,18H,9H2,1-4H3.
What are the key properties of 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile?
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile has a molecular weight of 313.21 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile is sourced from PubChem (CID 115129813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).