cyclohexylmethyl 3-amino-4-fluorobenzoate

C14H18FNO2 — CID 61322434

IUPACcyclohexylmethyl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OCC2CCCCC2)ccc1F
InChIInChI=1S/C14H18FNO2/c15-12-7-6-11(8-13(12)16)14(17)18-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,16H2
InChIKeyXYFPZJCPHFSHDM-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.14
Rot. Bonds3

About cyclohexylmethyl 3-amino-4-fluorobenzoate

cyclohexylmethyl 3-amino-4-fluorobenzoate (PubChem CID 61322434) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is cyclohexylmethyl 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Namecyclohexylmethyl 3-amino-4-fluorobenzoate
PubChem CID61322434
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Namecyclohexylmethyl 3-amino-4-fluorobenzoate
SMILESNc1cc(C(=O)OCC2CCCCC2)ccc1F
InChIInChI=1S/C14H18FNO2/c15-12-7-6-11(8-13(12)16)14(17)18-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,16H2
InChIKeyXYFPZJCPHFSHDM-UHFFFAOYSA-N
XLogP3.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropylmethyl 3-amino-4-fluorobenzoate
CID 61150324
oxan-2-ylmethyl 3-amino-4-fluorobenzoate
CID 61279862
cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
cyclohexylmethyl 4-amino-2-fluorobenzoate
CID 55125027
cyclohexylmethyl 2-amino-4-chlorobenzoate
CID 63450317
3-amino-N-(cyclobutylmethyl)-4-fluorobenzamide
CID 43437026
cyclohexylmethyl 4-(2-aminoethyl)benzoate
CID 55068002
cyclohexylmethyl 4-amino-3,5-dichlorobenzoate
CID 82831029
[4-[(4-fluorobenzoyl)oxymethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 59172643
cyclopentylmethyl 2-fluoro-5-methylbenzoate
CID 62958889
methoxymethyl 3-amino-4-fluorobenzoate
CID 65364698
propyl 3-amino-4-fluorobenzoate
CID 60834719

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 3-amino-4-fluorobenzoate?
The IUPAC name of cyclohexylmethyl 3-amino-4-fluorobenzoate (CID 61322434) is cyclohexylmethyl 3-amino-4-fluorobenzoate.
What is the SMILES notation for cyclohexylmethyl 3-amino-4-fluorobenzoate?
The canonical SMILES for cyclohexylmethyl 3-amino-4-fluorobenzoate is Nc1cc(C(=O)OCC2CCCCC2)ccc1F.
What is the InChIKey of cyclohexylmethyl 3-amino-4-fluorobenzoate?
The InChIKey is XYFPZJCPHFSHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c15-12-7-6-11(8-13(12)16)14(17)18-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9,16H2.
What are the key properties of cyclohexylmethyl 3-amino-4-fluorobenzoate?
cyclohexylmethyl 3-amino-4-fluorobenzoate has a molecular weight of 251.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 3-amino-4-fluorobenzoate is sourced from PubChem (CID 61322434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).