3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile

C16H17FN2O — CID 43728448

IUPAC3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC(C)CCc1ccco1
InChIInChI=1S/C16H17FN2O/c1-11(5-6-14-4-3-7-20-14)19-16-9-13(10-18)8-15(17)12(16)2/h3-4,7-9,11,19H,5-6H2,1-2H3
InChIKeyQDDOOLJFCGDWHR-UHFFFAOYSA-N
MW272.32 g/mol
LogP4.03
Rot. Bonds5

About 3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile

3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile (PubChem CID 43728448) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile
PubChem CID43728448
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile
SMILESCc1c(F)cc(C#N)cc1NC(C)CCc1ccco1
InChIInChI=1S/C16H17FN2O/c1-11(5-6-14-4-3-7-20-14)19-16-9-13(10-18)8-15(17)12(16)2/h3-4,7-9,11,19H,5-6H2,1-2H3
InChIKeyQDDOOLJFCGDWHR-UHFFFAOYSA-N
XLogP4.03
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-methyl-5-(pentan-2-ylamino)benzonitrile
CID 43728379
3-fluoro-5-[1-(furan-2-yl)propylamino]-4-methylbenzonitrile
CID 62632000
4-bromo-2,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 107609511
3-fluoro-1-N-[4-(furan-2-yl)butan-2-yl]benzene-1,2-diamine
CID 54968206
3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile
CID 114828910
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline
CID 115507851
methyl 4-fluoro-3-[4-(furan-2-yl)butan-2-ylamino]benzoate
CID 43684512
4-cyano-N-[(2S)-4-(furan-2-yl)butan-2-yl]benzamide
CID 9141737
3-fluoro-5-[1-(2-hydroxyphenyl)ethylamino]-4-methylbenzonitrile
CID 43728427
N-[4-(furan-2-yl)butan-2-yl]-2-methylquinolin-4-amine
CID 60716310
3-fluoro-N-[4-(furan-2-yl)butan-2-yl]-4-methoxyaniline
CID 43478969
4-fluoro-2-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzonitrile
CID 107904110

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile?
The IUPAC name of 3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile (CID 43728448) is 3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile.
What is the SMILES notation for 3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile?
The canonical SMILES for 3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile is Cc1c(F)cc(C#N)cc1NC(C)CCc1ccco1.
What is the InChIKey of 3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile?
The InChIKey is QDDOOLJFCGDWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-11(5-6-14-4-3-7-20-14)19-16-9-13(10-18)8-15(17)12(16)2/h3-4,7-9,11,19H,5-6H2,1-2H3.
What are the key properties of 3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile?
3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile has a molecular weight of 272.32 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-(furan-2-yl)butan-2-ylamino]-4-methylbenzonitrile is sourced from PubChem (CID 43728448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).