4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile

C14H16F2N2 — CID 107934283

IUPAC4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile
SMILESCCN(CC1CCC1)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C14H16F2N2/c1-2-18(9-10-4-3-5-10)12-7-6-11(8-17)13(15)14(12)16/h6-7,10H,2-5,9H2,1H3
InChIKeyIIWQFCLARUQCNK-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.46
Rot. Bonds4

About 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile

4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile (PubChem CID 107934283) has the molecular formula C14H16F2N2 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile
PubChem CID107934283
Molecular FormulaC14H16F2N2
Molecular Weight250.29 g/mol
Exact Mass250.13
IUPAC Name4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile
SMILESCCN(CC1CCC1)c1ccc(C#N)c(F)c1F
InChIInChI=1S/C14H16F2N2/c1-2-18(9-10-4-3-5-10)12-7-6-11(8-17)13(15)14(12)16/h6-7,10H,2-5,9H2,1H3
InChIKeyIIWQFCLARUQCNK-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

4-[cyclopropylmethyl(methyl)amino]-2,3-difluorobenzonitrile
CID 107933424
2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile
CID 107537813
4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107935357
methyl 2-(4-cyano-N-ethyl-2,3-difluoroanilino)acetate
CID 107933593
4-[cyclobutylmethyl(ethyl)amino]-3-fluorobenzaldehyde
CID 107399466
2-[ethyl(piperidin-2-ylmethyl)amino]-5-fluorobenzonitrile
CID 106641641
4-[cyclopropylmethyl(ethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 63954569
4-(1-aminoethyl)-N-(cyclobutylmethyl)-N-ethyl-2-fluoroaniline
CID 107399231
4-[cyclopropyl(2-methylpropyl)amino]-2,3-difluorobenzonitrile
CID 107933598
N-(cyclobutylmethyl)-N-ethyl-2-fluoro-4-[(propan-2-ylamino)methyl]aniline
CID 107399971
2-[cyclopropylmethyl(ethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78966717
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2,3-difluorobenzonitrile
CID 107933828

Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile?
The IUPAC name of 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile (CID 107934283) is 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile.
What is the SMILES notation for 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile?
The canonical SMILES for 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile is CCN(CC1CCC1)c1ccc(C#N)c(F)c1F.
What is the InChIKey of 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile?
The InChIKey is IIWQFCLARUQCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2/c1-2-18(9-10-4-3-5-10)12-7-6-11(8-17)13(15)14(12)16/h6-7,10H,2-5,9H2,1H3.
What are the key properties of 4-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile?
4-[cyclobutylmethyl(ethyl)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-[cyclobutylmethyl(ethyl)amino]-2,3-difluorobenzonitrile is sourced from PubChem (CID 107934283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).