4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline

C14H13Cl3N2 — CID 102061109

IUPAC4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline
SMILESCC1(C(Cl)(Cl)Cl)C=CC(=Nc2ccc(N)cc2)C=C1
InChIInChI=1S/C14H13Cl3N2/c1-13(14(15,16)17)8-6-12(7-9-13)19-11-4-2-10(18)3-5-11/h2-9H,18H2,1H3/b19-12-
InChIKeyYHNPQCDCWLPOAJ-UNOMPAQXSA-N
MW315.63 g/mol
LogP4.84
Rot. Bonds1

About 4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline

4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline (PubChem CID 102061109) has the molecular formula C14H13Cl3N2 and a molecular weight of 315.63 g/mol. Its IUPAC name is 4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline.

Molecular Properties

Compound Name4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline
PubChem CID102061109
Molecular FormulaC14H13Cl3N2
Molecular Weight315.63 g/mol
Exact Mass314.01
IUPAC Name4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline
SMILESCC1(C(Cl)(Cl)Cl)C=CC(=Nc2ccc(N)cc2)C=C1
InChIInChI=1S/C14H13Cl3N2/c1-13(14(15,16)17)8-6-12(7-9-13)19-11-4-2-10(18)3-5-11/h2-9H,18H2,1H3/b19-12-
InChIKeyYHNPQCDCWLPOAJ-UNOMPAQXSA-N
XLogP4.84
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.63
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]aniline
CID 10880735
4-methylaniline;1-N-methyl-4-N-[4-[[4-(4-methylphenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]cyclohexa-2,5-diene-1,4-diimine
CID 90944459
4-(4-aminophenyl)aniline;chloromethane
CID 174340925
4-[[4-[[4-(4-aminophenyl)iminocyclohexa-2,5-dien-1-ylidene]amino]phenyl]methyl]aniline;4-[(4-aminophenyl)methyl]aniline;1-fluoro-4-nitrobenzene
CID 161470812
4-(dimethylaminodiazenyl)aniline
CID 71404531
5,6-bis[(4-aminophenyl)imino]cyclohex-2-ene-1,4-dione
CID 134822310
benzene-1,4-diamine;ethane;methane
CID 159498580
4-[[4-(3,4-diiminocyclohexa-1,5-dien-1-yl)iminocyclohexa-2,5-dien-1-ylidene]amino]benzene-1,2-diamine
CID 174009344
4-methylaniline trifluoride
CID 22627679
benzene;4-tert-butylaniline
CID 175140068
benzene-1,4-diamine;methane
CID 158825195
benzene-1,4-diamine;nickel
CID 87271840

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline?
The IUPAC name of 4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline (CID 102061109) is 4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline.
What is the SMILES notation for 4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline?
The canonical SMILES for 4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline is CC1(C(Cl)(Cl)Cl)C=CC(=Nc2ccc(N)cc2)C=C1.
What is the InChIKey of 4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline?
The InChIKey is YHNPQCDCWLPOAJ-UNOMPAQXSA-N. The full InChI is InChI=1S/C14H13Cl3N2/c1-13(14(15,16)17)8-6-12(7-9-13)19-11-4-2-10(18)3-5-11/h2-9H,18H2,1H3/b19-12-.
What are the key properties of 4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline?
4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline has a molecular weight of 315.63 g/mol, XLogP of 4.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-4-(trichloromethyl)cyclohexa-2,5-dien-1-ylidene]amino]aniline is sourced from PubChem (CID 102061109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).