4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile

C10H9BrF2N2 — CID 107797548

IUPAC4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
SMILESCC(Nc1cc(Br)ccc1C#N)C(F)F
InChIInChI=1S/C10H9BrF2N2/c1-6(10(12)13)15-9-4-8(11)3-2-7(9)5-14/h2-4,6,10,15H,1H3
InChIKeyPLNYMVAUGVNXSZ-UHFFFAOYSA-N
MW275.10 g/mol
LogP3.39
Rot. Bonds3

About 4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile

4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile (PubChem CID 107797548) has the molecular formula C10H9BrF2N2 and a molecular weight of 275.10 g/mol. Its IUPAC name is 4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
PubChem CID107797548
Molecular FormulaC10H9BrF2N2
Molecular Weight275.10 g/mol
Exact Mass273.99
IUPAC Name4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile
SMILESCC(Nc1cc(Br)ccc1C#N)C(F)F
InChIInChI=1S/C10H9BrF2N2/c1-6(10(12)13)15-9-4-8(11)3-2-7(9)5-14/h2-4,6,10,15H,1H3
InChIKeyPLNYMVAUGVNXSZ-UHFFFAOYSA-N
XLogP3.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-(butan-2-ylamino)benzonitrile
CID 114901241
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
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methyl 3-(5-bromo-2-cyanoanilino)-2-methylbutanoate
CID 114002510
4-bromo-2-(1-cyanopropan-2-ylamino)benzonitrile
CID 107798003
2-(1,1-difluoropropan-2-ylamino)benzonitrile
CID 102867821
4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile
CID 107797536
4-bromo-2-[1-(2-fluorophenyl)ethylamino]benzonitrile
CID 114901600
4-bromo-2-(methylamino)benzonitrile
CID 24903089
4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 114901948
4-bromo-2-N-(1,1-difluoropropan-2-yl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 102868983
4-bromo-2-[2-(dimethylamino)propylamino]benzonitrile
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4-bromo-2-(hydroxyamino)benzonitrile
CID 130500579

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile (CID 107797548) is 4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile is CC(Nc1cc(Br)ccc1C#N)C(F)F.
What is the InChIKey of 4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile?
The InChIKey is PLNYMVAUGVNXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2N2/c1-6(10(12)13)15-9-4-8(11)3-2-7(9)5-14/h2-4,6,10,15H,1H3.
What are the key properties of 4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile?
4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile has a molecular weight of 275.10 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1,1-difluoropropan-2-ylamino)benzonitrile is sourced from PubChem (CID 107797548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).