4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline

C18H21ClFN3 — CID 91306521

IUPAC4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline
SMILESCNc1ccc(Cl)cc1/C(C)=N\N(c1cccc(F)c1)C(C)C
InChIInChI=1S/C18H21ClFN3/c1-12(2)23(16-7-5-6-15(20)11-16)22-13(3)17-10-14(19)8-9-18(17)21-4/h5-12,21H,1-4H3/b22-13-
InChIKeyHKNMSHDHFCUUTC-XKZIYDEJSA-N
MW333.84 g/mol
LogP5.16
Rot. Bonds5

About 4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline

4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline (PubChem CID 91306521) has the molecular formula C18H21ClFN3 and a molecular weight of 333.84 g/mol. Its IUPAC name is 4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline.

Molecular Properties

Compound Name4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline
PubChem CID91306521
Molecular FormulaC18H21ClFN3
Molecular Weight333.84 g/mol
Exact Mass333.14
IUPAC Name4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline
SMILESCNc1ccc(Cl)cc1/C(C)=N\N(c1cccc(F)c1)C(C)C
InChIInChI=1S/C18H21ClFN3/c1-12(2)23(16-7-5-6-15(20)11-16)22-13(3)17-10-14(19)8-9-18(17)21-4/h5-12,21H,1-4H3/b22-13-
InChIKeyHKNMSHDHFCUUTC-XKZIYDEJSA-N
XLogP5.16
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.84
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-methyl-2-[(E)-C-methyl-N-(N-methylanilino)carbonimidoyl]aniline
CID 58987656
4-chloro-2-[(E)-N-(4-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]aniline
CID 89327038
4-chloro-2-[(Z)-N-(4-chloro-N-methylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 90885434
5-chloro-N-ethyl-N-(3-fluorophenyl)-2-(methylamino)benzamide
CID 62179424
2,3-dichloro-N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]-N-methylaniline
CID 90742179
4-chloro-2-[(E)-N-(3,5-dichloro-N-methylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 58987806
4-chloro-2-[(E)-N-(N,4-dimethylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 58987753
4-chloro-2-[(Z)-N-(4-chloro-N-ethylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 91291692
4-chloro-2-[(E)-N-(2-fluoro-N-propylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 58987688
4-chloro-2-[(Z)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 91332262
N-[(E)-1-(2-amino-5-chlorophenyl)ethylideneamino]-3,4-dichloro-N-propan-2-ylaniline
CID 89327166
4-chloro-2-[(E)-N-(N-ethyl-4-methylanilino)-C-methylcarbonimidoyl]-N-methylaniline
CID 58987825

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline?
The IUPAC name of 4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline (CID 91306521) is 4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline.
What is the SMILES notation for 4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline?
The canonical SMILES for 4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline is CNc1ccc(Cl)cc1/C(C)=N\N(c1cccc(F)c1)C(C)C.
What is the InChIKey of 4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline?
The InChIKey is HKNMSHDHFCUUTC-XKZIYDEJSA-N. The full InChI is InChI=1S/C18H21ClFN3/c1-12(2)23(16-7-5-6-15(20)11-16)22-13(3)17-10-14(19)8-9-18(17)21-4/h5-12,21H,1-4H3/b22-13-.
What are the key properties of 4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline?
4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline has a molecular weight of 333.84 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(Z)-N-(3-fluoro-N-propan-2-ylanilino)-C-methylcarbonimidoyl]-N-methylaniline is sourced from PubChem (CID 91306521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).