(Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide

C14H16FN3O — CID 108837910

IUPAC(Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
SMILESCC(C)(C)NC(=O)/C(C#N)=C\Nc1cccc(F)c1
InChIInChI=1S/C14H16FN3O/c1-14(2,3)18-13(19)10(8-16)9-17-12-6-4-5-11(15)7-12/h4-7,9,17H,1-3H3,(H,18,19)/b10-9-
InChIKeyOVCIAQOMDLGICR-KTKRTIGZSA-N
MW261.30 g/mol
LogP2.56
Rot. Bonds3

About (Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide

(Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide (PubChem CID 108837910) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is (Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
PubChem CID108837910
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name(Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
SMILESCC(C)(C)NC(=O)/C(C#N)=C\Nc1cccc(F)c1
InChIInChI=1S/C14H16FN3O/c1-14(2,3)18-13(19)10(8-16)9-17-12-6-4-5-11(15)7-12/h4-7,9,17H,1-3H3,(H,18,19)/b10-9-
InChIKeyOVCIAQOMDLGICR-KTKRTIGZSA-N
XLogP2.56
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-tert-butyl-2-cyano-3-(3-hydroxyanilino)prop-2-enamide
CID 108837637
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108818841
(Z)-N-tert-butyl-2-cyano-3-(3,4-dimethylanilino)prop-2-enamide
CID 108837804
(Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108833823
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108815952
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108823783
(Z)-N-tert-butyl-2-cyano-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108837944
(Z)-2-cyano-3-(3-fluoroanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849791
(Z)-3-(3-fluoroanilino)-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862041
(Z)-N-tert-butyl-3-(3-chloro-2-methylanilino)-2-cyanoprop-2-enamide
CID 108837655
(Z)-N-tert-butyl-2-cyano-3-(methylamino)prop-2-enamide
CID 108837831
(Z)-N-tert-butyl-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108837747

Frequently Asked Questions

What is the IUPAC name of (Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide (CID 108837910) is (Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide is CC(C)(C)NC(=O)/C(C#N)=C\Nc1cccc(F)c1.
What is the InChIKey of (Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
The InChIKey is OVCIAQOMDLGICR-KTKRTIGZSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-14(2,3)18-13(19)10(8-16)9-17-12-6-4-5-11(15)7-12/h4-7,9,17H,1-3H3,(H,18,19)/b10-9-.
What are the key properties of (Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
(Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide has a molecular weight of 261.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide is sourced from PubChem (CID 108837910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).