4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile

C14H16F2N2 — CID 107933598

IUPAC4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile
SMILESCC(C)CN(c1ccc(C#N)c(F)c1F)C1CC1
InChIInChI=1S/C14H16F2N2/c1-9(2)8-18(11-4-5-11)12-6-3-10(7-17)13(15)14(12)16/h3,6,9,11H,4-5,8H2,1-2H3
InChIKeyMCBCIDVGXFQEKJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.46
Rot. Bonds4

About 4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile

4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile (PubChem CID 107933598) has the molecular formula C14H16F2N2 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile
PubChem CID107933598
Molecular FormulaC14H16F2N2
Molecular Weight250.29 g/mol
Exact Mass250.13
IUPAC Name4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile
SMILESCC(C)CN(c1ccc(C#N)c(F)c1F)C1CC1
InChIInChI=1S/C14H16F2N2/c1-9(2)8-18(11-4-5-11)12-6-3-10(7-17)13(15)14(12)16/h3,6,9,11H,4-5,8H2,1-2H3
InChIKeyMCBCIDVGXFQEKJ-UHFFFAOYSA-N
XLogP3.46
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[cyclopropyl(2-methylpropyl)amino]-5-fluorobenzonitrile
CID 55232315
4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzonitrile
CID 107933624
4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile
CID 107933466
4-[cyclopropylmethyl(methyl)amino]-2,3-difluorobenzonitrile
CID 107933424
2,3-difluoro-4-[2-methoxyethyl(2-methylpropyl)amino]benzonitrile
CID 107933567
5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile
CID 114890575
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile
CID 107933828
4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile
CID 107934283
2-bromo-4-[cyclopropyl(2-methylpropyl)amino]-3-fluorobenzenecarboximidamide
CID 107536413
2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 107933486
3-(3-bromo-4-cyano-N-cyclopropyl-2-fluoroanilino)propanoic acid
CID 107532797
2-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]-3-fluorobenzonitrile
CID 107534120

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile?
The IUPAC name of 4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile (CID 107933598) is 4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile?
The canonical SMILES for 4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile is CC(C)CN(c1ccc(C#N)c(F)c1F)C1CC1.
What is the InChIKey of 4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile?
The InChIKey is MCBCIDVGXFQEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2/c1-9(2)8-18(11-4-5-11)12-6-3-10(7-17)13(15)14(12)16/h3,6,9,11H,4-5,8H2,1-2H3.
What are the key properties of 4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile?
4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile has a molecular weight of 250.29 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile is sourced from PubChem (CID 107933598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).