4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine

C18H30FNS — CID 134446995

IUPAC4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine
SMILESCC1=CC=C(CCCCN)C=C(C(C)(C)C)C1CSCF
InChIInChI=1S/C18H30FNS/c1-14-8-9-15(7-5-6-10-20)11-17(18(2,3)4)16(14)12-21-13-19/h8-9,11,16H,5-7,10,12-13,20H2,1-4H3
InChIKeyGLNMUJDZYCVFFA-UHFFFAOYSA-N
MW311.51 g/mol
LogP5.25
Rot. Bonds7

About 4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine

4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine (PubChem CID 134446995) has the molecular formula C18H30FNS and a molecular weight of 311.51 g/mol. Its IUPAC name is 4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine
PubChem CID134446995
Molecular FormulaC18H30FNS
Molecular Weight311.51 g/mol
Exact Mass311.21
IUPAC Name4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine
SMILESCC1=CC=C(CCCCN)C=C(C(C)(C)C)C1CSCF
InChIInChI=1S/C18H30FNS/c1-14-8-9-15(7-5-6-10-20)11-17(18(2,3)4)16(14)12-21-13-19/h8-9,11,16H,5-7,10,12-13,20H2,1-4H3
InChIKeyGLNMUJDZYCVFFA-UHFFFAOYSA-N
XLogP5.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine?
The IUPAC name of 4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine (CID 134446995) is 4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine.
What is the SMILES notation for 4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine?
The canonical SMILES for 4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine is CC1=CC=C(CCCCN)C=C(C(C)(C)C)C1CSCF.
What is the InChIKey of 4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine?
The InChIKey is GLNMUJDZYCVFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FNS/c1-14-8-9-15(7-5-6-10-20)11-17(18(2,3)4)16(14)12-21-13-19/h8-9,11,16H,5-7,10,12-13,20H2,1-4H3.
What are the key properties of 4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine?
4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine has a molecular weight of 311.51 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-tert-butyl-5-(fluoromethylsulfanylmethyl)-4-methylcyclohepta-1,3,6-trien-1-yl]butan-1-amine is sourced from PubChem (CID 134446995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).