(3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate

C14H15F2NO4 — CID 107123610

IUPAC(3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate
SMILESCC1CCCC(OC(=O)c2cc(F)cc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C14H15F2NO4/c1-8-3-2-4-10(5-8)21-14(18)11-6-9(15)7-12(13(11)16)17(19)20/h6-8,10H,2-5H2,1H3
InChIKeyBZEYSWOJHKVKFJ-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.61
Rot. Bonds3

About (3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate

(3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate (PubChem CID 107123610) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate
PubChem CID107123610
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name(3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate
SMILESCC1CCCC(OC(=O)c2cc(F)cc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C14H15F2NO4/c1-8-3-2-4-10(5-8)21-14(18)11-6-9(15)7-12(13(11)16)17(19)20/h6-8,10H,2-5H2,1H3
InChIKeyBZEYSWOJHKVKFJ-UHFFFAOYSA-N
XLogP3.61
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl 2,5-difluoro-3-nitrobenzoate
CID 107123591
(3-methylcyclohexyl) 2-nitrobenzoate
CID 78830062
(3-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60628776
(3-methylcyclohexyl) 5-amino-2-fluoro-3-methylbenzoate
CID 103297829
(3-methylcyclohexyl) 3-chloro-4-nitrobenzoate
CID 82787283
(3-methylcyclohexyl) 2,4,5-trimethoxybenzoate
CID 78770626
2-methoxyethyl 2,5-difluoro-3-nitrobenzoate
CID 107123604
cycloheptyl 2,5-difluoro-4-nitrobenzoate
CID 104700555
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
(3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate
CID 65373933
oxolan-3-ylmethyl 2,5-difluoro-3-nitrobenzoate
CID 107123614
cyclopentyl 3-amino-2,5-difluorobenzoate
CID 103897832

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate?
The IUPAC name of (3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate (CID 107123610) is (3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate.
What is the SMILES notation for (3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate?
The canonical SMILES for (3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate is CC1CCCC(OC(=O)c2cc(F)cc([N+](=O)[O-])c2F)C1.
What is the InChIKey of (3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate?
The InChIKey is BZEYSWOJHKVKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c1-8-3-2-4-10(5-8)21-14(18)11-6-9(15)7-12(13(11)16)17(19)20/h6-8,10H,2-5H2,1H3.
What are the key properties of (3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate?
(3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate has a molecular weight of 299.27 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate is sourced from PubChem (CID 107123610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).