7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine

C23H38F3NO — CID 89139444

IUPAC7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine
SMILESC=CCC1C(CCC)=C(OCCCCCCCN)C=CC1C(C)(C)C(F)(F)F
InChIInChI=1S/C23H38F3NO/c1-5-12-18-19(13-6-2)21(28-17-11-9-7-8-10-16-27)15-14-20(18)22(3,4)23(24,25)26/h5,14-15,18,20H,1,6-13,16-17,27H2,2-4H3
InChIKeyQOWNTNTUICFNFM-UHFFFAOYSA-N
MW401.56 g/mol
LogP6.93
Rot. Bonds13

About 7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine

7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine (PubChem CID 89139444) has the molecular formula C23H38F3NO and a molecular weight of 401.56 g/mol. Its IUPAC name is 7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine.

Molecular Properties

Compound Name7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine
PubChem CID89139444
Molecular FormulaC23H38F3NO
Molecular Weight401.56 g/mol
Exact Mass401.29
IUPAC Name7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine
SMILESC=CCC1C(CCC)=C(OCCCCCCCN)C=CC1C(C)(C)C(F)(F)F
InChIInChI=1S/C23H38F3NO/c1-5-12-18-19(13-6-2)21(28-17-11-9-7-8-10-16-27)15-14-20(18)22(3,4)23(24,25)26/h5,14-15,18,20H,1,6-13,16-17,27H2,2-4H3
InChIKeyQOWNTNTUICFNFM-UHFFFAOYSA-N
XLogP6.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.56
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine?
The IUPAC name of 7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine (CID 89139444) is 7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine.
What is the SMILES notation for 7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine?
The canonical SMILES for 7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine is C=CCC1C(CCC)=C(OCCCCCCCN)C=CC1C(C)(C)C(F)(F)F.
What is the InChIKey of 7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine?
The InChIKey is QOWNTNTUICFNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F3NO/c1-5-12-18-19(13-6-2)21(28-17-11-9-7-8-10-16-27)15-14-20(18)22(3,4)23(24,25)26/h5,14-15,18,20H,1,6-13,16-17,27H2,2-4H3.
What are the key properties of 7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine?
7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine has a molecular weight of 401.56 g/mol, XLogP of 6.93, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-prop-2-enyl-2-propyl-4-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclohexa-1,5-dien-1-yl]oxyheptan-1-amine is sourced from PubChem (CID 89139444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).