4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid

C16H21F2NO4 — CID 120509745

IUPAC4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(OC(F)F)c(CNC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H21F2NO4/c1-22-13-6-7-14(23-16(17)18)11(8-13)9-19-12-4-2-10(3-5-12)15(20)21/h6-8,10,12,16,19H,2-5,9H2,1H3,(H,20,21)
InChIKeyYOSIRQUMGCNETE-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.03
Rot. Bonds7

About 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid

4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509745) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509745
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(OC(F)F)c(CNC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C16H21F2NO4/c1-22-13-6-7-14(23-16(17)18)11(8-13)9-19-12-4-2-10(3-5-12)15(20)21/h6-8,10,12,16,19H,2-5,9H2,1H3,(H,20,21)
InChIKeyYOSIRQUMGCNETE-UHFFFAOYSA-N
XLogP3.03
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-bromo-2-(difluoromethoxy)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509911
1-[[2-(difluoromethoxy)-5-methoxyphenyl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122006056
N-[(2,5-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 167726962
N-[(2-cyclopentyloxy-5-methoxyphenyl)methyl]cyclopropanamine
CID 43276489
4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509635
2-(cyclopropylamino)-N-[2-(difluoromethoxy)-5-methoxyphenyl]acetamide
CID 60841268
4-[(3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809214
N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine
CID 792687
N-[[5-methoxy-2-(2-methylpropoxy)phenyl]methyl]cyclopropanamine
CID 43276456
4-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 122030929
(2S,4S)-N-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120638174
4-[(4-methoxynaphthalen-1-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509661

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid (CID 120509745) is 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid is COc1ccc(OC(F)F)c(CNC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is YOSIRQUMGCNETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO4/c1-22-13-6-7-14(23-16(17)18)11(8-13)9-19-12-4-2-10(3-5-12)15(20)21/h6-8,10,12,16,19H,2-5,9H2,1H3,(H,20,21).
What are the key properties of 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid?
4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 329.34 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethoxy)-5-methoxyphenyl]methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).