2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid

C16H21ClFNO2 — CID 102616854

IUPAC2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid
SMILESCN(Cc1cc(F)ccc1Cl)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C16H21ClFNO2/c1-19(11-12-9-13(18)5-6-14(12)17)16(10-15(20)21)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,21)
InChIKeyTXQKKYMNAFGYKW-UHFFFAOYSA-N
MW313.80 g/mol
LogP4.09
Rot. Bonds5

About 2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid

2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid (PubChem CID 102616854) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is 2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid
PubChem CID102616854
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Name2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid
SMILESCN(Cc1cc(F)ccc1Cl)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C16H21ClFNO2/c1-19(11-12-9-13(18)5-6-14(12)17)16(10-15(20)21)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,21)
InChIKeyTXQKKYMNAFGYKW-UHFFFAOYSA-N
XLogP4.09
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-[(2-chlorophenyl)methyl-methylamino]cyclohexyl]acetic acid
CID 65242660
2-[1-[methyl-[(2-methylphenyl)methyl]amino]cyclohexyl]acetic acid
CID 65242856
3-[(2-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 102616813
2-[1-[(3-hydroxyphenyl)methyl-methylamino]cyclohexyl]acetic acid
CID 65243007
1-[[(2-chloro-5-fluorophenyl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 102615902
2-[1-[furan-3-ylmethyl(methyl)amino]cyclohexyl]acetic acid
CID 65240642
2-[1-(dimethylamino)cycloheptyl]acetic acid
CID 64526393
2-[1-[methyl-[(2-methylpyrazol-3-yl)methyl]amino]cyclohexyl]acetic acid
CID 65240402
2-(2-chloro-5-fluorophenyl)-1-(1-methylcyclohexyl)ethanol
CID 106831059
1-[1-amino-2-(2-chloro-5-fluorophenyl)ethyl]-N,N-dimethylcyclohexan-1-amine
CID 102619079
2-[1-[methyl(1,2-oxazol-4-ylmethyl)amino]cyclohexyl]acetic acid
CID 65242953
2-[1-[methyl(2-phenoxyethyl)amino]cyclohexyl]acetic acid
CID 65243426

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid (CID 102616854) is 2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid is CN(Cc1cc(F)ccc1Cl)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid?
The InChIKey is TXQKKYMNAFGYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-19(11-12-9-13(18)5-6-14(12)17)16(10-15(20)21)7-3-2-4-8-16/h5-6,9H,2-4,7-8,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid?
2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid has a molecular weight of 313.80 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-5-fluorophenyl)methyl-methylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 102616854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).