(3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane

C16H21Cl2FN2 — CID 143909725

IUPAC(3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane
SMILESC=C/C(=C\C=C(/C)Cl)C(N)C(N)c1ccc(Cl)cc1.CF
InChIInChI=1S/C15H18Cl2N2.CH3F/c1-3-11(5-4-10(2)16)14(18)15(19)12-6-8-13(17)9-7-12;1-2/h3-9,14-15H,1,18-19H2,2H3;1H3/b10-4+,11-5+;
InChIKeyOZCJOHBNZCOQKP-DVHWKNMOSA-N
MW331.26 g/mol
LogP4.51
Rot. Bonds5

About (3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane

(3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane (PubChem CID 143909725) has the molecular formula C16H21Cl2FN2 and a molecular weight of 331.26 g/mol. Its IUPAC name is (3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane.

Molecular Properties

Compound Name(3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane
PubChem CID143909725
Molecular FormulaC16H21Cl2FN2
Molecular Weight331.26 g/mol
Exact Mass330.11
IUPAC Name(3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane
SMILESC=C/C(=C\C=C(/C)Cl)C(N)C(N)c1ccc(Cl)cc1.CF
InChIInChI=1S/C15H18Cl2N2.CH3F/c1-3-11(5-4-10(2)16)14(18)15(19)12-6-8-13(17)9-7-12;1-2/h3-9,14-15H,1,18-19H2,2H3;1H3/b10-4+,11-5+;
InChIKeyOZCJOHBNZCOQKP-DVHWKNMOSA-N
XLogP4.51
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-(4-ethynylphenyl)ethane-1,2-diamine
CID 22996221
(1R)-1-amino-1-(4-chlorophenyl)propan-2-ol
CID 130676173
(1S)-1-(4-chlorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 121438908
(1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol
CID 131000817
1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine
CID 69494037
1-(4-chlorophenyl)prop-2-en-1-amine
CID 12987192
(2R,3R)-3-amino-3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 131607985
1-(4-chlorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
CID 103309498
(2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid
CID 156800867
2-amino-3-(4-chlorophenyl)-3-fluoropropanoic acid
CID 12799522
(4-chlorophenyl)-fluoromethanol
CID 174952192
(1S,2R)-1,2-bis(4-chlorophenyl)-N'-methylethane-1,2-diamine
CID 67126047

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane?
The IUPAC name of (3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane (CID 143909725) is (3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane.
What is the SMILES notation for (3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane?
The canonical SMILES for (3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane is C=C/C(=C\C=C(/C)Cl)C(N)C(N)c1ccc(Cl)cc1.CF.
What is the InChIKey of (3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane?
The InChIKey is OZCJOHBNZCOQKP-DVHWKNMOSA-N. The full InChI is InChI=1S/C15H18Cl2N2.CH3F/c1-3-11(5-4-10(2)16)14(18)15(19)12-6-8-13(17)9-7-12;1-2/h3-9,14-15H,1,18-19H2,2H3;1H3/b10-4+,11-5+;.
What are the key properties of (3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane?
(3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane has a molecular weight of 331.26 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-chloro-1-(4-chlorophenyl)-3-ethenylhepta-3,5-diene-1,2-diamine;fluoromethane is sourced from PubChem (CID 143909725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).