4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane

C18H22F5NO2 — CID 172585858

IUPAC4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane
SMILESC/C=C(\N=C(\c1c(F)cc(C(=O)O)cc1F)C(C)CC)C(F)(F)F.CC
InChIInChI=1S/C16H16F5NO2.C2H6/c1-4-8(3)14(22-12(5-2)16(19,20)21)13-10(17)6-9(15(23)24)7-11(13)18;1-2/h5-8H,4H2,1-3H3,(H,23,24);1-2H3/b12-5-,22-14+;
InChIKeyHDJXWFVVUMFNIA-GLZVIKSNSA-N
MW379.37 g/mol
LogP5.99
Rot. Bonds5

About 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane

4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane (PubChem CID 172585858) has the molecular formula C18H22F5NO2 and a molecular weight of 379.37 g/mol. Its IUPAC name is 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane.

Molecular Properties

Compound Name4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane
PubChem CID172585858
Molecular FormulaC18H22F5NO2
Molecular Weight379.37 g/mol
Exact Mass379.16
IUPAC Name4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane
SMILESC/C=C(\N=C(\c1c(F)cc(C(=O)O)cc1F)C(C)CC)C(F)(F)F.CC
InChIInChI=1S/C16H16F5NO2.C2H6/c1-4-8(3)14(22-12(5-2)16(19,20)21)13-10(17)6-9(15(23)24)7-11(13)18;1-2/h5-8H,4H2,1-3H3,(H,23,24);1-2H3/b12-5-,22-14+;
InChIKeyHDJXWFVVUMFNIA-GLZVIKSNSA-N
XLogP5.99
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.37
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-butan-2-yloxy-3,5-difluorobenzoic acid
CID 63183576
3-fluoro-4-pentan-3-ylbenzoic acid
CID 83834789
[4-[C-butan-2-yl-N-[(Z)-4,4-difluoropent-2-en-3-yl]carbonimidoyl]phenyl]methanol;2-methylpropan-1-amine
CID 172585781
4-(1-carboxyethoxy)-3,5-difluorobenzoic acid
CID 79892067
4-[butan-2-yl(2-methoxyethyl)amino]-3,5-difluorobenzoic acid
CID 63077205
1-(3-fluoro-4-phenylphenyl)-2-methylbutan-1-one
CID 146006704
4-(1-ethoxypropan-2-yloxy)-3,5-difluorobenzoic acid
CID 103487163
(4-carboxyanilino)-dihydroxy-[(E)-1-[(E)-(2-methyl-1-phenylbutylidene)amino]prop-1-enyl]azanium
CID 176970358
3,5-difluoro-4-[3-[(2S)-4-methoxycarbonylmorpholin-2-yl]-2-methylpropanoyl]benzoic acid
CID 167473068
1-(4-bromo-3-fluorophenyl)-2-methylbutan-1-one
CID 115788058
3-(bromomethyl)-5-fluoro-4-methoxybenzoic acid
CID 171024750
3,4-difluoro-5-(2-methylpropoxy)benzoic acid
CID 91655660

Frequently Asked Questions

What is the IUPAC name of 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane?
The IUPAC name of 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane (CID 172585858) is 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane.
What is the SMILES notation for 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane?
The canonical SMILES for 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane is C/C=C(\N=C(\c1c(F)cc(C(=O)O)cc1F)C(C)CC)C(F)(F)F.CC.
What is the InChIKey of 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane?
The InChIKey is HDJXWFVVUMFNIA-GLZVIKSNSA-N. The full InChI is InChI=1S/C16H16F5NO2.C2H6/c1-4-8(3)14(22-12(5-2)16(19,20)21)13-10(17)6-9(15(23)24)7-11(13)18;1-2/h5-8H,4H2,1-3H3,(H,23,24);1-2H3/b12-5-,22-14+;.
What are the key properties of 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane?
4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane has a molecular weight of 379.37 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[C-butan-2-yl-N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]-3,5-difluorobenzoic acid;ethane is sourced from PubChem (CID 172585858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).