3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile

C11H12F2N2 — CID 102869098

IUPAC3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
SMILESCC(NCc1cccc(C#N)c1)C(F)F
InChIInChI=1S/C11H12F2N2/c1-8(11(12)13)15-7-10-4-2-3-9(5-10)6-14/h2-5,8,11,15H,7H2,1H3
InChIKeyKMCCIFKNUXJBFG-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.30
Rot. Bonds4

About 3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile

3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile (PubChem CID 102869098) has the molecular formula C11H12F2N2 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
PubChem CID102869098
Molecular FormulaC11H12F2N2
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
SMILESCC(NCc1cccc(C#N)c1)C(F)F
InChIInChI=1S/C11H12F2N2/c1-8(11(12)13)15-7-10-4-2-3-9(5-10)6-14/h2-5,8,11,15H,7H2,1H3
InChIKeyKMCCIFKNUXJBFG-UHFFFAOYSA-N
XLogP2.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 60942834
3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 42914218
3-(2-fluoropropyl)benzonitrile
CID 117276196
3-[(hexan-2-ylamino)methyl]benzonitrile
CID 60918563
3-[[1-(furan-2-yl)ethylamino]methyl]benzonitrile
CID 43401833
3-[(5-methylheptan-3-ylamino)methyl]benzonitrile
CID 54936700
3-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 28683484
3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile
CID 43433776
3-[[1-[4-(trifluoromethyl)phenyl]ethylamino]methyl]benzonitrile
CID 42955451
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile (CID 102869098) is 3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile is CC(NCc1cccc(C#N)c1)C(F)F.
What is the InChIKey of 3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile?
The InChIKey is KMCCIFKNUXJBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2/c1-8(11(12)13)15-7-10-4-2-3-9(5-10)6-14/h2-5,8,11,15H,7H2,1H3.
What are the key properties of 3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile?
3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile has a molecular weight of 210.23 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 102869098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).