N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine

C14H22F3NS — CID 155004399

IUPACN-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine
SMILESCC(C)(C)SNC(CCC(F)(F)F)C1=CCCC=C1
InChIInChI=1S/C14H22F3NS/c1-13(2,3)19-18-12(9-10-14(15,16)17)11-7-5-4-6-8-11/h5,7-8,12,18H,4,6,9-10H2,1-3H3
InChIKeyGDNHDKBFDZSEOL-UHFFFAOYSA-N
MW293.40 g/mol
LogP5.01
Rot. Bonds5

About N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine

N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine (PubChem CID 155004399) has the molecular formula C14H22F3NS and a molecular weight of 293.40 g/mol. Its IUPAC name is N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine
PubChem CID155004399
Molecular FormulaC14H22F3NS
Molecular Weight293.40 g/mol
Exact Mass293.14
IUPAC NameN-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine
SMILESCC(C)(C)SNC(CCC(F)(F)F)C1=CCCC=C1
InChIInChI=1S/C14H22F3NS/c1-13(2,3)19-18-12(9-10-14(15,16)17)11-7-5-4-6-8-11/h5,7-8,12,18H,4,6,9-10H2,1-3H3
InChIKeyGDNHDKBFDZSEOL-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine (CID 155004399) is N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine is CC(C)(C)SNC(CCC(F)(F)F)C1=CCCC=C1.
What is the InChIKey of N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine?
The InChIKey is GDNHDKBFDZSEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NS/c1-13(2,3)19-18-12(9-10-14(15,16)17)11-7-5-4-6-8-11/h5,7-8,12,18H,4,6,9-10H2,1-3H3.
What are the key properties of N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine?
N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine has a molecular weight of 293.40 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfanyl-1-cyclohexa-1,5-dien-1-yl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 155004399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).