2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile

C13H16F2N2 — CID 102868301

IUPAC2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile
SMILESCC(Nc1ccc(C(C)(C)C#N)cc1)C(F)F
InChIInChI=1S/C13H16F2N2/c1-9(12(14)15)17-11-6-4-10(5-7-11)13(2,3)8-16/h4-7,9,12,17H,1-3H3
InChIKeyAYMXERGQNIKTKS-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.55
Rot. Bonds4

About 2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile

2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile (PubChem CID 102868301) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile
PubChem CID102868301
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile
SMILESCC(Nc1ccc(C(C)(C)C#N)cc1)C(F)F
InChIInChI=1S/C13H16F2N2/c1-9(12(14)15)17-11-6-4-10(5-7-11)13(2,3)8-16/h4-7,9,12,17H,1-3H3
InChIKeyAYMXERGQNIKTKS-UHFFFAOYSA-N
XLogP3.55
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(1-cyclopropylethylamino)phenyl]-2-methylpropanenitrile
CID 43674409
2-[4-(1,1-difluoropropan-2-ylamino)phenyl]acetonitrile
CID 102868708
2-methyl-2-[4-(nonan-2-ylamino)phenyl]propanenitrile
CID 43674379
2-methyl-2-[4-[1-(3-methylthiophen-2-yl)ethylamino]phenyl]propanenitrile
CID 63991844
N-(1,1-difluoropropan-2-yl)-4-iodoaniline
CID 102868199
4-chloro-N-(1,1-difluoropropan-2-yl)aniline
CID 102867820
ethane;2-methyl-2-(4-propan-2-ylphenyl)propanenitrile
CID 143997025
4-(1,1-difluoropropan-2-ylamino)benzoic acid
CID 102868222
2-bromo-N-[4-(2-cyanopropan-2-yl)phenyl]propanamide
CID 107903592
tert-butyl N-[2-[4-(2-cyanopropan-2-yl)anilino]propyl]carbamate
CID 103387974
4-tert-butyl-N-(3-methylbutan-2-yl)aniline
CID 43111550
2-[4-[(1R)-1-aminoethyl]phenyl]-2-methylpropanenitrile
CID 58298494

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile (CID 102868301) is 2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile is CC(Nc1ccc(C(C)(C)C#N)cc1)C(F)F.
What is the InChIKey of 2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile?
The InChIKey is AYMXERGQNIKTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2/c1-9(12(14)15)17-11-6-4-10(5-7-11)13(2,3)8-16/h4-7,9,12,17H,1-3H3.
What are the key properties of 2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile?
2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile has a molecular weight of 238.28 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoropropan-2-ylamino)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 102868301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).