N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide

C14H18FN3O — CID 82015893

IUPACN-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide
SMILESCCC(C)NC(=O)C(C)Nc1ccc(F)cc1C#N
InChIInChI=1S/C14H18FN3O/c1-4-9(2)17-14(19)10(3)18-13-6-5-12(15)7-11(13)8-16/h5-7,9-10,18H,4H2,1-3H3,(H,17,19)
InChIKeyKXBDNMGNTOBARF-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.41
Rot. Bonds5

About N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide

N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide (PubChem CID 82015893) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide
PubChem CID82015893
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC NameN-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide
SMILESCCC(C)NC(=O)C(C)Nc1ccc(F)cc1C#N
InChIInChI=1S/C14H18FN3O/c1-4-9(2)17-14(19)10(3)18-13-6-5-12(15)7-11(13)8-16/h5-7,9-10,18H,4H2,1-3H3,(H,17,19)
InChIKeyKXBDNMGNTOBARF-UHFFFAOYSA-N
XLogP2.41
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-butan-2-yl-2-(5-chloro-2-cyanoanilino)propanamide
CID 64920481
3-(2-cyano-4-fluoroanilino)butanamide
CID 115684999
5-fluoro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 82016089
1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 97025761
2-cyano-N-(2-cyano-4-fluorophenyl)butanamide
CID 82015517
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
(2R)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]butanoic acid
CID 82016256
2-(4-ethylsulfanylbutan-2-ylamino)-5-fluorobenzonitrile
CID 115744749
N-butan-2-yl-2-(2-fluoroanilino)propanamide
CID 43113405
5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile
CID 115657750
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868
N-butan-2-yl-2-(2-cyano-3-methylanilino)propanamide
CID 107804289

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide?
The IUPAC name of N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide (CID 82015893) is N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide.
What is the SMILES notation for N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide?
The canonical SMILES for N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide is CCC(C)NC(=O)C(C)Nc1ccc(F)cc1C#N.
What is the InChIKey of N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide?
The InChIKey is KXBDNMGNTOBARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-4-9(2)17-14(19)10(3)18-13-6-5-12(15)7-11(13)8-16/h5-7,9-10,18H,4H2,1-3H3,(H,17,19).
What are the key properties of N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide?
N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide has a molecular weight of 263.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(2-cyano-4-fluoroanilino)propanamide is sourced from PubChem (CID 82015893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).