3-fluoro-4-(propan-2-ylamino)benzonitrile

C10H11FN2 — CID 43656980

IUPAC3-fluoro-4-(propan-2-ylamino)benzonitrile
SMILESCC(C)Nc1ccc(C#N)cc1F
InChIInChI=1S/C10H11FN2/c1-7(2)13-10-4-3-8(6-12)5-9(10)11/h3-5,7,13H,1-2H3
InChIKeyIUBHDVFDUKSMEN-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.52
Rot. Bonds2

About 3-fluoro-4-(propan-2-ylamino)benzonitrile

3-fluoro-4-(propan-2-ylamino)benzonitrile (PubChem CID 43656980) has the molecular formula C10H11FN2 and a molecular weight of 178.21 g/mol. Its IUPAC name is 3-fluoro-4-(propan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(propan-2-ylamino)benzonitrile
PubChem CID43656980
Molecular FormulaC10H11FN2
Molecular Weight178.21 g/mol
Exact Mass178.09
IUPAC Name3-fluoro-4-(propan-2-ylamino)benzonitrile
SMILESCC(C)Nc1ccc(C#N)cc1F
InChIInChI=1S/C10H11FN2/c1-7(2)13-10-4-3-8(6-12)5-9(10)11/h3-5,7,13H,1-2H3
InChIKeyIUBHDVFDUKSMEN-UHFFFAOYSA-N
XLogP2.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-cyclobutylethylamino)-3-fluorobenzonitrile
CID 115766674
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940
2-(4-cyano-2-fluoroanilino)propanamide
CID 43657192
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 55182013
4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile
CID 60871577
4-[1-(1-benzofuran-2-yl)ethylamino]-3-fluorobenzonitrile
CID 78980854
3-(4-cyano-2-fluoroanilino)butanamide
CID 115685019
4-(2,2-dimethylhydrazinyl)-3-fluorobenzonitrile
CID 83015429
4-amino-3-(propan-2-ylamino)benzonitrile
CID 104711363
4-[1-[4-(difluoromethoxy)phenyl]ethylamino]-3-fluorobenzonitrile
CID 133350712
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(propan-2-ylamino)benzonitrile?
The IUPAC name of 3-fluoro-4-(propan-2-ylamino)benzonitrile (CID 43656980) is 3-fluoro-4-(propan-2-ylamino)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(propan-2-ylamino)benzonitrile?
The canonical SMILES for 3-fluoro-4-(propan-2-ylamino)benzonitrile is CC(C)Nc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-(propan-2-ylamino)benzonitrile?
The InChIKey is IUBHDVFDUKSMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2/c1-7(2)13-10-4-3-8(6-12)5-9(10)11/h3-5,7,13H,1-2H3.
What are the key properties of 3-fluoro-4-(propan-2-ylamino)benzonitrile?
3-fluoro-4-(propan-2-ylamino)benzonitrile has a molecular weight of 178.21 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(propan-2-ylamino)benzonitrile is sourced from PubChem (CID 43656980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).