2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline

C16H20F3NS — CID 64756866

IUPAC2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline
SMILESC=CCSc1ccccc1NC1CCCCC1C(F)(F)F
InChIInChI=1S/C16H20F3NS/c1-2-11-21-15-10-6-5-9-14(15)20-13-8-4-3-7-12(13)16(17,18)19/h2,5-6,9-10,12-13,20H,1,3-4,7-8,11H2
InChIKeyAXPWNISBRPZRNT-UHFFFAOYSA-N
MW315.40 g/mol
LogP5.50
Rot. Bonds5

About 2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline

2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline (PubChem CID 64756866) has the molecular formula C16H20F3NS and a molecular weight of 315.40 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline.

Molecular Properties

Compound Name2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline
PubChem CID64756866
Molecular FormulaC16H20F3NS
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Name2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline
SMILESC=CCSc1ccccc1NC1CCCCC1C(F)(F)F
InChIInChI=1S/C16H20F3NS/c1-2-11-21-15-10-6-5-9-14(15)20-13-8-4-3-7-12(13)16(17,18)19/h2,5-6,9-10,12-13,20H,1,3-4,7-8,11H2
InChIKeyAXPWNISBRPZRNT-UHFFFAOYSA-N
XLogP5.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.40
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64757471
N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline
CID 55191581
N-(3,4-dimethylcyclohexyl)-2-prop-2-enylsulfanylaniline
CID 64747196
1-propan-2-yl-N-(2-prop-2-enylsulfanylphenyl)piperidin-4-amine
CID 60927104
4-(2-prop-2-enylsulfanylanilino)piperidine-1-carboxamide
CID 60927749
2-(2-methoxyethyl)-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 102903890
1-cyclopropyl-5-methyl-N-(2-prop-2-enylsulfanylphenyl)pyrrolidin-3-amine
CID 115904201
N-(oxolan-2-ylmethyl)-2-prop-2-enylsulfanylaniline
CID 82835441
3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione
CID 54866863
N-(2-prop-2-enylsulfanylphenyl)formamide
CID 64992563
5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine
CID 63449174
(2S)-2-phenyl-2-[[2-(trifluoromethyl)cyclohexyl]amino]ethanol
CID 107862308

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The IUPAC name of 2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline (CID 64756866) is 2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline.
What is the SMILES notation for 2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The canonical SMILES for 2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline is C=CCSc1ccccc1NC1CCCCC1C(F)(F)F.
What is the InChIKey of 2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline?
The InChIKey is AXPWNISBRPZRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NS/c1-2-11-21-15-10-6-5-9-14(15)20-13-8-4-3-7-12(13)16(17,18)19/h2,5-6,9-10,12-13,20H,1,3-4,7-8,11H2.
What are the key properties of 2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline?
2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline has a molecular weight of 315.40 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanyl-N-[2-(trifluoromethyl)cyclohexyl]aniline is sourced from PubChem (CID 64756866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).