N-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine

C18H22F3N — CID 156720635

IUPACN-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
SMILESC=CC(=C)NC1CCCC(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H22F3N/c1-3-13(2)22-17-6-4-5-15(12-17)11-14-7-9-16(10-8-14)18(19,20)21/h3,7-10,15,17,22H,1-2,4-6,11-12H2
InChIKeyHKRFOVKPTQBNAE-UHFFFAOYSA-N
MW309.38 g/mol
LogP5.10
Rot. Bonds5

About N-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine

N-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine (PubChem CID 156720635) has the molecular formula C18H22F3N and a molecular weight of 309.38 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
PubChem CID156720635
Molecular FormulaC18H22F3N
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC NameN-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine
SMILESC=CC(=C)NC1CCCC(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H22F3N/c1-3-13(2)22-17-6-4-5-15(12-17)11-14-7-9-16(10-8-14)18(19,20)21/h3,7-10,15,17,22H,1-2,4-6,11-12H2
InChIKeyHKRFOVKPTQBNAE-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.38
LogP ≤ 55.10
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 N-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine?
The IUPAC name of N-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine (CID 156720635) is N-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine.
What is the SMILES notation for N-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine?
The canonical SMILES for N-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine is C=CC(=C)NC1CCCC(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine?
The InChIKey is HKRFOVKPTQBNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N/c1-3-13(2)22-17-6-4-5-15(12-17)11-14-7-9-16(10-8-14)18(19,20)21/h3,7-10,15,17,22H,1-2,4-6,11-12H2.
What are the key properties of N-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine?
N-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine has a molecular weight of 309.38 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-3-[[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 156720635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).