(3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine

C17H23F3N2 — CID 170212781

IUPAC(3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine
SMILESC=C(/C=C\C(=C)NCCCC1C=CC(C(F)(F)F)=CC1)NC
InChIInChI=1S/C17H23F3N2/c1-13(21-3)6-7-14(2)22-12-4-5-15-8-10-16(11-9-15)17(18,19)20/h6-8,10-11,15,21-22H,1-2,4-5,9,12H2,3H3/b7-6-
InChIKeyHAOYADSJWBSDEV-SREVYHEPSA-N
MW312.38 g/mol
LogP4.22
Rot. Bonds8

About (3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine

(3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine (PubChem CID 170212781) has the molecular formula C17H23F3N2 and a molecular weight of 312.38 g/mol. Its IUPAC name is (3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine.

Molecular Properties

Compound Name(3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine
PubChem CID170212781
Molecular FormulaC17H23F3N2
Molecular Weight312.38 g/mol
Exact Mass312.18
IUPAC Name(3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine
SMILESC=C(/C=C\C(=C)NCCCC1C=CC(C(F)(F)F)=CC1)NC
InChIInChI=1S/C17H23F3N2/c1-13(21-3)6-7-14(2)22-12-4-5-15-8-10-16(11-9-15)17(18,19)20/h6-8,10-11,15,21-22H,1-2,4-5,9,12H2,3H3/b7-6-
InChIKeyHAOYADSJWBSDEV-SREVYHEPSA-N
XLogP4.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine?
The IUPAC name of (3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine (CID 170212781) is (3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine.
What is the SMILES notation for (3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine?
The canonical SMILES for (3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine is C=C(/C=C\C(=C)NCCCC1C=CC(C(F)(F)F)=CC1)NC.
What is the InChIKey of (3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine?
The InChIKey is HAOYADSJWBSDEV-SREVYHEPSA-N. The full InChI is InChI=1S/C17H23F3N2/c1-13(21-3)6-7-14(2)22-12-4-5-15-8-10-16(11-9-15)17(18,19)20/h6-8,10-11,15,21-22H,1-2,4-5,9,12H2,3H3/b7-6-.
What are the key properties of (3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine?
(3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine has a molecular weight of 312.38 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-N-methyl-5-N-[3-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propyl]hexa-1,3,5-triene-2,5-diamine is sourced from PubChem (CID 170212781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).