4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol

C22H28FNO2S — CID 143767157

IUPAC4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol
SMILESO=C(O)C1CCC(CNCc2ccc(F)cc2)CC1.SCc1ccccc1
InChIInChI=1S/C15H20FNO2.C7H8S/c16-14-7-3-12(4-8-14)10-17-9-11-1-5-13(6-2-11)15(18)19;8-6-7-4-2-1-3-5-7/h3-4,7-8,11,13,17H,1-2,5-6,9-10H2,(H,18,19);1-5,8H,6H2
InChIKeyKAMGIOWYAUJTAS-UHFFFAOYSA-N
MW389.54 g/mol
LogP4.92
Rot. Bonds6

About 4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol

4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol (PubChem CID 143767157) has the molecular formula C22H28FNO2S and a molecular weight of 389.54 g/mol. Its IUPAC name is 4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol.

Molecular Properties

Compound Name4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol
PubChem CID143767157
Molecular FormulaC22H28FNO2S
Molecular Weight389.54 g/mol
Exact Mass389.18
IUPAC Name4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol
SMILESO=C(O)C1CCC(CNCc2ccc(F)cc2)CC1.SCc1ccccc1
InChIInChI=1S/C15H20FNO2.C7H8S/c16-14-7-3-12(4-8-14)10-17-9-11-1-5-13(6-2-11)15(18)19;8-6-7-4-2-1-3-5-7/h3-4,7-8,11,13,17H,1-2,5-6,9-10H2,(H,18,19);1-5,8H,6H2
InChIKeyKAMGIOWYAUJTAS-UHFFFAOYSA-N
XLogP4.92
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5005578
4-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532484
4-[[(4-cyanophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532389
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexan-1-amine
CID 115213417
4-[[(3-cyclopropylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79971547
4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]cyclohexane-1-carboxylic acid
CID 104964098
4-[[(3,4-dichlorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532727
4-[[(2-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 5019663
benzaldehyde;N-benzyl-1-cyclopropylmethanamine
CID 158539783
4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529800
4-[[[(2R,3R)-4-(benzylamino)-2,3-dihydroxy-4-oxobutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 25003957
4-[[(2-fluoro-3-methoxyphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 104792773

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol?
The IUPAC name of 4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol (CID 143767157) is 4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol.
What is the SMILES notation for 4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol?
The canonical SMILES for 4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol is O=C(O)C1CCC(CNCc2ccc(F)cc2)CC1.SCc1ccccc1.
What is the InChIKey of 4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol?
The InChIKey is KAMGIOWYAUJTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2.C7H8S/c16-14-7-3-12(4-8-14)10-17-9-11-1-5-13(6-2-11)15(18)19;8-6-7-4-2-1-3-5-7/h3-4,7-8,11,13,17H,1-2,5-6,9-10H2,(H,18,19);1-5,8H,6H2.
What are the key properties of 4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol?
4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol has a molecular weight of 389.54 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid;phenylmethanethiol is sourced from PubChem (CID 143767157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).