N-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline

C21H21F5N2O — CID 138709342

IUPACN-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline
SMILESCCNc1ccc(F)cc1C/C(=C/c1cc(F)ccc1N/C=C\OC)C(F)(F)F
InChIInChI=1S/C21H21F5N2O/c1-3-27-19-6-4-17(22)12-14(19)10-16(21(24,25)26)11-15-13-18(23)5-7-20(15)28-8-9-29-2/h4-9,11-13,27-28H,3,10H2,1-2H3/b9-8-,16-11-
InChIKeyGAORSNKNIGFINS-ZEHHLLHVSA-N
MW412.40 g/mol
LogP6.11
Rot. Bonds8

About N-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline

N-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline (PubChem CID 138709342) has the molecular formula C21H21F5N2O and a molecular weight of 412.40 g/mol. Its IUPAC name is N-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline.

Molecular Properties

Compound NameN-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline
PubChem CID138709342
Molecular FormulaC21H21F5N2O
Molecular Weight412.40 g/mol
Exact Mass412.16
IUPAC NameN-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline
SMILESCCNc1ccc(F)cc1C/C(=C/c1cc(F)ccc1N/C=C\OC)C(F)(F)F
InChIInChI=1S/C21H21F5N2O/c1-3-27-19-6-4-17(22)12-14(19)10-16(21(24,25)26)11-15-13-18(23)5-7-20(15)28-8-9-29-2/h4-9,11-13,27-28H,3,10H2,1-2H3/b9-8-,16-11-
InChIKeyGAORSNKNIGFINS-ZEHHLLHVSA-N
XLogP6.11
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

CID 2979574
CID 2979574
CID 3816803
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CID 2510713
CID 2510713
CID 2972161
CID 2972161
CID 478553
CID 478553
CID 478548
CID 478548
CID 44331069
CID 44331069
CID 168298669
CID 168298669
CID 4711992
CID 4711992
CID 11694404
CID 11694404
CID 12153755
CID 12153755
CID 139240302
CID 139240302

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline?
The IUPAC name of N-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline (CID 138709342) is N-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline.
What is the SMILES notation for N-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline?
The canonical SMILES for N-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline is CCNc1ccc(F)cc1C/C(=C/c1cc(F)ccc1N/C=C\OC)C(F)(F)F.
What is the InChIKey of N-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline?
The InChIKey is GAORSNKNIGFINS-ZEHHLLHVSA-N. The full InChI is InChI=1S/C21H21F5N2O/c1-3-27-19-6-4-17(22)12-14(19)10-16(21(24,25)26)11-15-13-18(23)5-7-20(15)28-8-9-29-2/h4-9,11-13,27-28H,3,10H2,1-2H3/b9-8-,16-11-.
What are the key properties of N-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline?
N-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline has a molecular weight of 412.40 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-fluoro-2-[(Z)-3-[5-fluoro-2-[[(Z)-2-methoxyethenyl]amino]phenyl]-2-(trifluoromethyl)prop-2-enyl]aniline is sourced from PubChem (CID 138709342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).