3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline

C27H28ClF3N2 — CID 134343972

IUPAC3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline
SMILESC=Cc1ccc(C(CC(C)C)/N=C/c2c(N)ccc(C3=CC=C(C(F)F)CC3F)c2Cl)cc1
InChIInChI=1S/C27H28ClF3N2/c1-4-17-5-7-18(8-6-17)25(13-16(2)3)33-15-22-24(32)12-11-21(26(22)28)20-10-9-19(27(30)31)14-23(20)29/h4-12,15-16,23,25,27H,1,13-14,32H2,2-3H3/b33-15+
InChIKeyJOWSOBHPRMBTDR-ROPCREHHSA-N
MW472.98 g/mol
LogP8.09
Rot. Bonds8

About 3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline

3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline (PubChem CID 134343972) has the molecular formula C27H28ClF3N2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline
PubChem CID134343972
Molecular FormulaC27H28ClF3N2
Molecular Weight472.98 g/mol
Exact Mass472.19
IUPAC Name3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline
SMILESC=Cc1ccc(C(CC(C)C)/N=C/c2c(N)ccc(C3=CC=C(C(F)F)CC3F)c2Cl)cc1
InChIInChI=1S/C27H28ClF3N2/c1-4-17-5-7-18(8-6-17)25(13-16(2)3)33-15-22-24(32)12-11-21(26(22)28)20-10-9-19(27(30)31)14-23(20)29/h4-12,15-16,23,25,27H,1,13-14,32H2,2-3H3/b33-15+
InChIKeyJOWSOBHPRMBTDR-ROPCREHHSA-N
XLogP8.09
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline?
The IUPAC name of 3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline (CID 134343972) is 3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline.
What is the SMILES notation for 3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline?
The canonical SMILES for 3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline is C=Cc1ccc(C(CC(C)C)/N=C/c2c(N)ccc(C3=CC=C(C(F)F)CC3F)c2Cl)cc1.
What is the InChIKey of 3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline?
The InChIKey is JOWSOBHPRMBTDR-ROPCREHHSA-N. The full InChI is InChI=1S/C27H28ClF3N2/c1-4-17-5-7-18(8-6-17)25(13-16(2)3)33-15-22-24(32)12-11-21(26(22)28)20-10-9-19(27(30)31)14-23(20)29/h4-12,15-16,23,25,27H,1,13-14,32H2,2-3H3/b33-15+.
What are the key properties of 3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline?
3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline has a molecular weight of 472.98 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(difluoromethyl)-6-fluorocyclohexa-1,3-dien-1-yl]-2-[[1-(4-ethenylphenyl)-3-methylbutyl]iminomethyl]aniline is sourced from PubChem (CID 134343972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).