2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride

C7H13ClF3NS — CID 44558338

IUPAC2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride
SMILESNC1CC(C(F)(F)F)CCC1S.[Cl-].[H+]
InChIInChI=1S/C7H12F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h4-6,12H,1-3,11H2;1H
InChIKeyLLSRYBUFRIEKIL-UHFFFAOYSA-N
MW235.70 g/mol
LogP-0.91
Rot. Bonds

About 2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride

2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride (PubChem CID 44558338) has the molecular formula C7H13ClF3NS and a molecular weight of 235.70 g/mol. Its IUPAC name is 2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride.

Molecular Properties

Compound Name2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride
PubChem CID44558338
Molecular FormulaC7H13ClF3NS
Molecular Weight235.70 g/mol
Exact Mass235.04
IUPAC Name2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride
SMILESNC1CC(C(F)(F)F)CCC1S.[Cl-].[H+]
InChIInChI=1S/C7H12F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h4-6,12H,1-3,11H2;1H
InChIKeyLLSRYBUFRIEKIL-UHFFFAOYSA-N
XLogP-0.91
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.70
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-(trifluoromethyl)cyclohexan-1-ol
CID 117046480
(3aR,4S,6S,7aS)-6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-amine
CID 129413351
(1S,2R,5R)-2-propoxy-5-(trifluoromethyl)cyclohexan-1-amine
CID 28820430
trans-(1R,3R)-3-(trifluoromethyl)cycloheptan-1-amine
CID 97297725
(1S,2R,5R)-2-(2-methoxyethoxy)-5-(trifluoromethyl)cyclohexan-1-amine
CID 28819191
[2-amino-4-(trifluoromethyl)cyclohexyl]-tert-butylcarbamic acid
CID 146472128
cis-(3R,5S)-3,5-bis(trifluoromethyl)cyclohexan-1-amine
CID 27808394
4-(trifluoromethyl)cycloheptan-1-amine
CID 86775157
trans-(1S,2S)-2-(trifluoromethyl)cyclopropan-1-amine
CID 28901541
2-fluoro-1-methyl-4-(trifluoromethyl)cyclohexane
CID 121477054
(1R,2R,4R)-2-chloro-4-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 97357216
4-tert-butylcyclohexane-1,2-diamine;dichloroplatinum
CID 11553875

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride?
The IUPAC name of 2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride (CID 44558338) is 2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride.
What is the SMILES notation for 2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride?
The canonical SMILES for 2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride is NC1CC(C(F)(F)F)CCC1S.[Cl-].[H+].
What is the InChIKey of 2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride?
The InChIKey is LLSRYBUFRIEKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NS.ClH/c8-7(9,10)4-1-2-6(12)5(11)3-4;/h4-6,12H,1-3,11H2;1H.
What are the key properties of 2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride?
2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride has a molecular weight of 235.70 g/mol, XLogP of -0.91, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(trifluoromethyl)cyclohexane-1-thiol;hydron;chloride is sourced from PubChem (CID 44558338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).