(3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate

C14H18FNO2 — CID 113347537

IUPAC(3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate
SMILESCC1CCCC(COC(=O)c2ccnc(F)c2)C1
InChIInChI=1S/C14H18FNO2/c1-10-3-2-4-11(7-10)9-18-14(17)12-5-6-16-13(15)8-12/h5-6,8,10-11H,2-4,7,9H2,1H3
InChIKeyDPPGAQSZZJGOGD-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.20
Rot. Bonds3

About (3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate

(3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate (PubChem CID 113347537) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is (3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate.

Molecular Properties

Compound Name(3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate
PubChem CID113347537
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name(3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate
SMILESCC1CCCC(COC(=O)c2ccnc(F)c2)C1
InChIInChI=1S/C14H18FNO2/c1-10-3-2-4-11(7-10)9-18-14(17)12-5-6-16-13(15)8-12/h5-6,8,10-11H,2-4,7,9H2,1H3
InChIKeyDPPGAQSZZJGOGD-UHFFFAOYSA-N
XLogP3.20
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

cyclohexylmethyl 2-(aminomethyl)pyridine-4-carboxylate
CID 113277656
(3-methylcyclohexyl)methyl 2-chloro-6-methylpyridine-4-carboxylate
CID 114197391
cycloheptylmethyl 2-bromopyridine-4-carboxylate
CID 114249026
2-fluoro-N-[(3-methylcyclopentyl)methyl]pyridine-4-carboxamide
CID 107412485
3-(2-methoxyethoxy)propyl 2-fluoropyridine-4-carboxylate
CID 103407266
(2-fluoro-4-pyridinyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 143331282
cyanomethyl 2-fluoropyridine-4-carboxylate
CID 130616489
(3-methylcyclohexyl)methyl 5-bromo-2-chloropyridine-3-carboxylate
CID 114197388
4-[(3-methylcyclohexyl)methoxy]benzoic acid
CID 114197046
cyclohexylmethyl 3-amino-4-fluorobenzoate
CID 61322434
2-fluoro-N-[(3-hydroxycyclohexyl)methyl]pyridine-4-carboxamide
CID 103690727
2-(aminomethyl)-N-(3-methylcyclohexyl)pyridine-4-carboxamide
CID 114325626

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate?
The IUPAC name of (3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate (CID 113347537) is (3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate.
What is the SMILES notation for (3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate?
The canonical SMILES for (3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate is CC1CCCC(COC(=O)c2ccnc(F)c2)C1.
What is the InChIKey of (3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate?
The InChIKey is DPPGAQSZZJGOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-10-3-2-4-11(7-10)9-18-14(17)12-5-6-16-13(15)8-12/h5-6,8,10-11H,2-4,7,9H2,1H3.
What are the key properties of (3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate?
(3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate has a molecular weight of 251.30 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl)methyl 2-fluoropyridine-4-carboxylate is sourced from PubChem (CID 113347537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).