methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate

C12H14FNO2 — CID 62389643

IUPACmethyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(F)c2)CCC1
InChIInChI=1S/C12H14FNO2/c1-16-11(15)12(6-3-7-12)14-10-5-2-4-9(13)8-10/h2,4-5,8,14H,3,6-7H2,1H3
InChIKeyDZWNZXUXULNFGT-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.33
Rot. Bonds3

About methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate

methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate (PubChem CID 62389643) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
PubChem CID62389643
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Namemethyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
SMILESCOC(=O)C1(Nc2cccc(F)c2)CCC1
InChIInChI=1S/C12H14FNO2/c1-16-11(15)12(6-3-7-12)14-10-5-2-4-9(13)8-10/h2,4-5,8,14H,3,6-7H2,1H3
InChIKeyDZWNZXUXULNFGT-UHFFFAOYSA-N
XLogP2.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
methyl 3-(3-fluoroanilino)thiolane-3-carboxylate
CID 54890269
methyl 1-(3-chloroanilino)-4,4-dimethylcycloheptane-1-carboxylate
CID 65085708
ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65084951
methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate
CID 64755367
ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate
CID 60993314
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
methyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate
CID 79050361
4-(3-fluoroanilino)thiane-4-carboxamide
CID 61319216
4-(3-fluoroanilino)-1-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 155878797
methyl 3-cyclopropyl-1-(3-methylanilino)cyclohexane-1-carboxylate
CID 64625236

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate (CID 62389643) is methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate is COC(=O)C1(Nc2cccc(F)c2)CCC1.
What is the InChIKey of methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate?
The InChIKey is DZWNZXUXULNFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-16-11(15)12(6-3-7-12)14-10-5-2-4-9(13)8-10/h2,4-5,8,14H,3,6-7H2,1H3.
What are the key properties of methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate?
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate has a molecular weight of 223.25 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate is sourced from PubChem (CID 62389643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).