4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid

C16H22FNO2S — CID 79529800

IUPAC4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FNO2S/c17-14-5-7-15(8-6-14)21-10-9-18-11-12-1-3-13(4-2-12)16(19)20/h5-8,12-13,18H,1-4,9-11H2,(H,19,20)
InChIKeyQVRPRIIGXCQBHE-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.40
Rot. Bonds7

About 4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid

4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79529800) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79529800
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC Name4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CNCCSc2ccc(F)cc2)CC1
InChIInChI=1S/C16H22FNO2S/c17-14-5-7-15(8-6-14)21-10-9-18-11-12-1-3-13(4-2-12)16(19)20/h5-8,12-13,18H,1-4,9-11H2,(H,19,20)
InChIKeyQVRPRIIGXCQBHE-UHFFFAOYSA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
2-(4-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine
CID 62583508
3-(4-fluorophenyl)sulfanyl-N-[(4-hydroxycyclohexyl)methyl]propanamide
CID 106123655
4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532484
1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083841
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol
CID 143767157
4-[(2-ethoxyethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79531975
4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid
CID 104964098
N-(cyclopropylmethyl)-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)ethanamine
CID 62576543
2-(cyclopropylmethylamino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 119691502
(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120678506

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid (CID 79529800) is 4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CNCCSc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QVRPRIIGXCQBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c17-14-5-7-15(8-6-14)21-10-9-18-11-12-1-3-13(4-2-12)16(19)20/h5-8,12-13,18H,1-4,9-11H2,(H,19,20).
What are the key properties of 4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 311.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79529800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).