(4-methylcyclohexyl) 3-amino-4-fluorobenzoate

C14H18FNO2 — CID 61276815

IUPAC(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
SMILESCC1CCC(OC(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C14H18FNO2/c1-9-2-5-11(6-3-9)18-14(17)10-4-7-12(15)13(16)8-10/h4,7-9,11H,2-3,5-6,16H2,1H3
InChIKeyGVXJKZNBIGPABU-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.14
Rot. Bonds2

About (4-methylcyclohexyl) 3-amino-4-fluorobenzoate

(4-methylcyclohexyl) 3-amino-4-fluorobenzoate (PubChem CID 61276815) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (4-methylcyclohexyl) 3-amino-4-fluorobenzoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
PubChem CID61276815
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
SMILESCC1CCC(OC(=O)c2ccc(F)c(N)c2)CC1
InChIInChI=1S/C14H18FNO2/c1-9-2-5-11(6-3-9)18-14(17)10-4-7-12(15)13(16)8-10/h4,7-9,11H,2-3,5-6,16H2,1H3
InChIKeyGVXJKZNBIGPABU-UHFFFAOYSA-N
XLogP3.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

cyclopentyl 3-amino-4-fluorobenzoate
CID 61279217
(4-methylcyclohexyl) 4-amino-3-methylbenzoate
CID 61277831
oxetan-3-yl 3-amino-4-fluorobenzoate
CID 115669798
(1-methylpyrrolidin-3-yl) 3-amino-4-fluorobenzoate
CID 112741420
(4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate
CID 65397537
(4-methylcyclohexyl) 2-amino-5-chlorobenzoate
CID 63446664
(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 60674778
(4-methylcyclohexyl) 3,5-diaminobenzoate
CID 61309628
(4-ethylcyclohexyl) 4-amino-3-fluorobenzoate
CID 64776901
cyclobutyl 3,4-difluorobenzoate
CID 174934695
cyclopentyl 3-amino-4-methylbenzoate
CID 61278814
cyclopropylmethyl 3-amino-4-fluorobenzoate
CID 61150324

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 3-amino-4-fluorobenzoate?
The IUPAC name of (4-methylcyclohexyl) 3-amino-4-fluorobenzoate (CID 61276815) is (4-methylcyclohexyl) 3-amino-4-fluorobenzoate.
What is the SMILES notation for (4-methylcyclohexyl) 3-amino-4-fluorobenzoate?
The canonical SMILES for (4-methylcyclohexyl) 3-amino-4-fluorobenzoate is CC1CCC(OC(=O)c2ccc(F)c(N)c2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 3-amino-4-fluorobenzoate?
The InChIKey is GVXJKZNBIGPABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-9-2-5-11(6-3-9)18-14(17)10-4-7-12(15)13(16)8-10/h4,7-9,11H,2-3,5-6,16H2,1H3.
What are the key properties of (4-methylcyclohexyl) 3-amino-4-fluorobenzoate?
(4-methylcyclohexyl) 3-amino-4-fluorobenzoate has a molecular weight of 251.30 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 3-amino-4-fluorobenzoate is sourced from PubChem (CID 61276815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).