methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate

C14H18FNO3 — CID 106593918

IUPACmethyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(NC2CCC(O)CC2)ccc1F
InChIInChI=1S/C14H18FNO3/c1-19-14(18)12-8-10(4-7-13(12)15)16-9-2-5-11(17)6-3-9/h4,7-9,11,16-17H,2-3,5-6H2,1H3
InChIKeyLZSJUWJGKPMBDT-UHFFFAOYSA-N
MW267.30 g/mol
LogP2.33
Rot. Bonds3

About methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate

methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate (PubChem CID 106593918) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate
PubChem CID106593918
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namemethyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(NC2CCC(O)CC2)ccc1F
InChIInChI=1S/C14H18FNO3/c1-19-14(18)12-8-10(4-7-13(12)15)16-9-2-5-11(17)6-3-9/h4,7-9,11,16-17H,2-3,5-6H2,1H3
InChIKeyLZSJUWJGKPMBDT-UHFFFAOYSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate
CID 79730467
2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoic acid
CID 82539355
methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate
CID 43715483
methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate
CID 64734532
methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate
CID 64596414
methyl 2-fluoro-5-[(3-methylcyclohexyl)amino]benzoate
CID 43715386
methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate
CID 107448128
methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715
methyl 2-chloro-5-(cyclopentylamino)benzoate
CID 43672677
methyl 2-amino-5-(cycloheptylamino)benzoate
CID 61305877
methyl 2-fluoro-5-(piperidine-4-carbonylamino)benzoate
CID 43707540
4-(3,4-dimethoxyanilino)cyclohexan-1-ol
CID 82539356

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate?
The IUPAC name of methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate (CID 106593918) is methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate is COC(=O)c1cc(NC2CCC(O)CC2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate?
The InChIKey is LZSJUWJGKPMBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-19-14(18)12-8-10(4-7-13(12)15)16-9-2-5-11(17)6-3-9/h4,7-9,11,16-17H,2-3,5-6H2,1H3.
What are the key properties of methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate?
methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate has a molecular weight of 267.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate is sourced from PubChem (CID 106593918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).