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

C14H16FN3O — CID 108833823

IUPAC(Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\Nc1cccc(F)c1
InChIInChI=1S/C14H16FN3O/c1-2-3-7-17-14(19)11(9-16)10-18-13-6-4-5-12(15)8-13/h4-6,8,10,18H,2-3,7H2,1H3,(H,17,19)/b11-10-
InChIKeyUWOCMPCRWXJBAE-KHPPLWFESA-N
MW261.30 g/mol
LogP2.56
Rot. Bonds6

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

(Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide (PubChem CID 108833823) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is (Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
PubChem CID108833823
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name(Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\Nc1cccc(F)c1
InChIInChI=1S/C14H16FN3O/c1-2-3-7-17-14(19)11(9-16)10-18-13-6-4-5-12(15)8-13/h4-6,8,10,18H,2-3,7H2,1H3,(H,17,19)/b11-10-
InChIKeyUWOCMPCRWXJBAE-KHPPLWFESA-N
XLogP2.56
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-butyl-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108833646
(Z)-3-(3-bromoanilino)-2-cyano-N-propylprop-2-enamide
CID 108820383
methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108837213
(Z)-N-tert-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108837910
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108818841
(Z)-N-butyl-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108833765
(Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836625
6-[[(Z)-2-cyano-3-(3-methylanilino)prop-2-enoyl]amino]hexanoic acid
CID 108845154
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
(Z)-N-(4-bromophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108815952
(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide
CID 2370490
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833287

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
The IUPAC name of (Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide (CID 108833823) is (Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide is CCCCNC(=O)/C(C#N)=C\Nc1cccc(F)c1.
What is the InChIKey of (Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
The InChIKey is UWOCMPCRWXJBAE-KHPPLWFESA-N. The full InChI is InChI=1S/C14H16FN3O/c1-2-3-7-17-14(19)11(9-16)10-18-13-6-4-5-12(15)8-13/h4-6,8,10,18H,2-3,7H2,1H3,(H,17,19)/b11-10-.
What are the key properties of (Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide?
(Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide has a molecular weight of 261.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butyl-2-cyano-3-(3-fluoroanilino)prop-2-enamide is sourced from PubChem (CID 108833823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).