(3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine

C15H17ClF3N — CID 146245326

IUPAC(3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine
SMILESC=C(/C(=C(N)\C=C(/C)Cl)C(F)(F)F)C1(C)C=CC=CC1
InChIInChI=1S/C15H17ClF3N/c1-10(16)9-12(20)13(15(17,18)19)11(2)14(3)7-5-4-6-8-14/h4-7,9H,2,8,20H2,1,3H3/b10-9+,13-12-
InChIKeyDKBHVBGSNYLWOF-FWIFIWDMSA-N
MW303.76 g/mol
LogP4.98
Rot. Bonds3

About (3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine

(3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine (PubChem CID 146245326) has the molecular formula C15H17ClF3N and a molecular weight of 303.76 g/mol. Its IUPAC name is (3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine
PubChem CID146245326
Molecular FormulaC15H17ClF3N
Molecular Weight303.76 g/mol
Exact Mass303.10
IUPAC Name(3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine
SMILESC=C(/C(=C(N)\C=C(/C)Cl)C(F)(F)F)C1(C)C=CC=CC1
InChIInChI=1S/C15H17ClF3N/c1-10(16)9-12(20)13(15(17,18)19)11(2)14(3)7-5-4-6-8-14/h4-7,9H,2,8,20H2,1,3H3/b10-9+,13-12-
InChIKeyDKBHVBGSNYLWOF-FWIFIWDMSA-N
XLogP4.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine?
The IUPAC name of (3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine (CID 146245326) is (3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine?
The canonical SMILES for (3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine is C=C(/C(=C(N)\C=C(/C)Cl)C(F)(F)F)C1(C)C=CC=CC1.
What is the InChIKey of (3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine?
The InChIKey is DKBHVBGSNYLWOF-FWIFIWDMSA-N. The full InChI is InChI=1S/C15H17ClF3N/c1-10(16)9-12(20)13(15(17,18)19)11(2)14(3)7-5-4-6-8-14/h4-7,9H,2,8,20H2,1,3H3/b10-9+,13-12-.
What are the key properties of (3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine?
(3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine has a molecular weight of 303.76 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-6-chloro-2-(1-methylcyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)hepta-1,3,5-trien-4-amine is sourced from PubChem (CID 146245326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).