4-(butan-2-ylamino)-2-fluorobenzonitrile

C11H13FN2 — CID 115366955

IUPAC4-(butan-2-ylamino)-2-fluorobenzonitrile
SMILESCCC(C)Nc1ccc(C#N)c(F)c1
InChIInChI=1S/C11H13FN2/c1-3-8(2)14-10-5-4-9(7-13)11(12)6-10/h4-6,8,14H,3H2,1-2H3
InChIKeyMBBBNRRFDSILST-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.91
Rot. Bonds3

About 4-(butan-2-ylamino)-2-fluorobenzonitrile

4-(butan-2-ylamino)-2-fluorobenzonitrile (PubChem CID 115366955) has the molecular formula C11H13FN2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 4-(butan-2-ylamino)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(butan-2-ylamino)-2-fluorobenzonitrile
PubChem CID115366955
Molecular FormulaC11H13FN2
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name4-(butan-2-ylamino)-2-fluorobenzonitrile
SMILESCCC(C)Nc1ccc(C#N)c(F)c1
InChIInChI=1S/C11H13FN2/c1-3-8(2)14-10-5-4-9(7-13)11(12)6-10/h4-6,8,14H,3H2,1-2H3
InChIKeyMBBBNRRFDSILST-UHFFFAOYSA-N
XLogP2.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(butan-2-ylamino)-2-fluorobenzonitrile 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

2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile
CID 106230801
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile
CID 115367304
2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile
CID 106230857
2-fluoro-4-(octan-4-ylamino)benzonitrile
CID 106024605
N-butan-2-yl-3-(4-cyano-3-fluoroanilino)propanamide
CID 115367391
2-fluoro-5-(pentan-2-ylamino)benzonitrile
CID 62317133
2-fluoro-4-(propylamino)benzonitrile
CID 115366947
2-fluoro-5-(hexan-2-ylamino)benzonitrile
CID 62317512
2-fluoro-4-(3-hydroxybutylamino)benzonitrile
CID 115367592
1-N-butan-2-yl-4-fluorobenzene-1,3-diamine
CID 79678033
2-fluoro-4-(1-pyridin-2-ylethylamino)benzonitrile
CID 113295538

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylamino)-2-fluorobenzonitrile?
The IUPAC name of 4-(butan-2-ylamino)-2-fluorobenzonitrile (CID 115366955) is 4-(butan-2-ylamino)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(butan-2-ylamino)-2-fluorobenzonitrile?
The canonical SMILES for 4-(butan-2-ylamino)-2-fluorobenzonitrile is CCC(C)Nc1ccc(C#N)c(F)c1.
What is the InChIKey of 4-(butan-2-ylamino)-2-fluorobenzonitrile?
The InChIKey is MBBBNRRFDSILST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2/c1-3-8(2)14-10-5-4-9(7-13)11(12)6-10/h4-6,8,14H,3H2,1-2H3.
What are the key properties of 4-(butan-2-ylamino)-2-fluorobenzonitrile?
4-(butan-2-ylamino)-2-fluorobenzonitrile has a molecular weight of 192.24 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)-2-fluorobenzonitrile is sourced from PubChem (CID 115366955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).