2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile

C12H10BrFN2 — CID 82966921

IUPAC2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile
SMILESC#CCNC(C)(C#N)c1cc(Br)ccc1F
InChIInChI=1S/C12H10BrFN2/c1-3-6-16-12(2,8-15)10-7-9(13)4-5-11(10)14/h1,4-5,7,16H,6H2,2H3
InChIKeyVIVXJCZVRBTIKD-UHFFFAOYSA-N
MW281.13 g/mol
LogP2.55
Rot. Bonds3

About 2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile

2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile (PubChem CID 82966921) has the molecular formula C12H10BrFN2 and a molecular weight of 281.13 g/mol. Its IUPAC name is 2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile.

Molecular Properties

Compound Name2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile
PubChem CID82966921
Molecular FormulaC12H10BrFN2
Molecular Weight281.13 g/mol
Exact Mass280.00
IUPAC Name2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile
SMILESC#CCNC(C)(C#N)c1cc(Br)ccc1F
InChIInChI=1S/C12H10BrFN2/c1-3-6-16-12(2,8-15)10-7-9(13)4-5-11(10)14/h1,4-5,7,16H,6H2,2H3
InChIKeyVIVXJCZVRBTIKD-UHFFFAOYSA-N
XLogP2.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.13
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-2-fluorophenyl)-2-(ethylamino)propanenitrile
CID 82964522
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile
CID 115129813
2-(5-bromo-2-fluorophenyl)-2-(3-methylanilino)propanenitrile
CID 82964693
2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile
CID 82963424
2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]propanenitrile
CID 82967784
2-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-methylpropanenitrile
CID 115129621
(4R)-4-(5-bromo-2-fluorophenyl)-4-cyano-2-methylpentane-2-sulfinamide
CID 140674060
2-(5-bromo-2-fluorophenyl)-N-(bromomethyl)-2-methylpropan-1-amine
CID 115262615
(S)-N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(2-cyanopropan-2-ylsulfonyl)propan-2-yl]-2-methylpropane-2-sulfinamide
CID 129409300
(1R)-1-amino-1-(5-bromo-2-fluorophenyl)propan-1-ol
CID 172687592
2-(4-bromo-2-fluorophenyl)-2-(cycloheptylamino)propanenitrile
CID 82967562
1-(5-bromo-2-fluorophenyl)-1,1-difluoro-2-methylpropan-2-amine
CID 116839454

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile?
The IUPAC name of 2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile (CID 82966921) is 2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile.
What is the SMILES notation for 2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile?
The canonical SMILES for 2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile is C#CCNC(C)(C#N)c1cc(Br)ccc1F.
What is the InChIKey of 2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile?
The InChIKey is VIVXJCZVRBTIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2/c1-3-6-16-12(2,8-15)10-7-9(13)4-5-11(10)14/h1,4-5,7,16H,6H2,2H3.
What are the key properties of 2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile?
2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile has a molecular weight of 281.13 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)propanenitrile is sourced from PubChem (CID 82966921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).