N-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine

C25H38F3N — CID 144936193

IUPACN-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine
SMILESCCC=CC(C)C1CC=CC=C1N(/C(C)=C(C)/C=C(\CC)C(F)(F)F)C(C)CC
InChIInChI=1S/C25H38F3N/c1-8-11-14-18(4)23-15-12-13-16-24(23)29(20(6)9-2)21(7)19(5)17-22(10-3)25(26,27)28/h11-14,16-18,20,23H,8-10,15H2,1-7H3/b14-11?,21-19+,22-17+
InChIKeyHJGMHDXJAHHBOX-FAIJDIONSA-N
MW409.58 g/mol
LogP8.34
Rot. Bonds9

About N-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine

N-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine (PubChem CID 144936193) has the molecular formula C25H38F3N and a molecular weight of 409.58 g/mol. Its IUPAC name is N-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine
PubChem CID144936193
Molecular FormulaC25H38F3N
Molecular Weight409.58 g/mol
Exact Mass409.30
IUPAC NameN-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine
SMILESCCC=CC(C)C1CC=CC=C1N(/C(C)=C(C)/C=C(\CC)C(F)(F)F)C(C)CC
InChIInChI=1S/C25H38F3N/c1-8-11-14-18(4)23-15-12-13-16-24(23)29(20(6)9-2)21(7)19(5)17-22(10-3)25(26,27)28/h11-14,16-18,20,23H,8-10,15H2,1-7H3/b14-11?,21-19+,22-17+
InChIKeyHJGMHDXJAHHBOX-FAIJDIONSA-N
XLogP8.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of N-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine (CID 144936193) is N-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine is CCC=CC(C)C1CC=CC=C1N(/C(C)=C(C)/C=C(\CC)C(F)(F)F)C(C)CC.
What is the InChIKey of N-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine?
The InChIKey is HJGMHDXJAHHBOX-FAIJDIONSA-N. The full InChI is InChI=1S/C25H38F3N/c1-8-11-14-18(4)23-15-12-13-16-24(23)29(20(6)9-2)21(7)19(5)17-22(10-3)25(26,27)28/h11-14,16-18,20,23H,8-10,15H2,1-7H3/b14-11?,21-19+,22-17+.
What are the key properties of N-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine?
N-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine has a molecular weight of 409.58 g/mol, XLogP of 8.34, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-6-hex-3-en-2-yl-N-[(2E,4E)-3-methyl-5-(trifluoromethyl)hepta-2,4-dien-2-yl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 144936193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).