methyl N-[5-(butylamino)-2-fluorophenyl]carbamate

C12H17FN2O2 — CID 71922689

IUPACmethyl N-[5-(butylamino)-2-fluorophenyl]carbamate
SMILESCCCCNc1ccc(F)c(NC(=O)OC)c1
InChIInChI=1S/C12H17FN2O2/c1-3-4-7-14-9-5-6-10(13)11(8-9)15-12(16)17-2/h5-6,8,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyXKEFMJUWCMGAIO-UHFFFAOYSA-N
MW240.28 g/mol
LogP3.22
Rot. Bonds5

About methyl N-[5-(butylamino)-2-fluorophenyl]carbamate

methyl N-[5-(butylamino)-2-fluorophenyl]carbamate (PubChem CID 71922689) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is methyl N-[5-(butylamino)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-(butylamino)-2-fluorophenyl]carbamate
PubChem CID71922689
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Namemethyl N-[5-(butylamino)-2-fluorophenyl]carbamate
SMILESCCCCNc1ccc(F)c(NC(=O)OC)c1
InChIInChI=1S/C12H17FN2O2/c1-3-4-7-14-9-5-6-10(13)11(8-9)15-12(16)17-2/h5-6,8,14H,3-4,7H2,1-2H3,(H,15,16)
InChIKeyXKEFMJUWCMGAIO-UHFFFAOYSA-N
XLogP3.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[4-fluoro-3-(heptylamino)phenyl]carbamate
CID 107241007
tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
CID 107239632
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
methyl N-(5-chloro-2-fluorophenyl)carbamate
CID 110778567
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
methyl 4-fluoro-3-(pentylamino)benzoate
CID 43684380
ethane;methyl N-[4-fluoro-3-(hydroxyamino)phenyl]carbamate
CID 143021974
N-[5-(hexylamino)-2-methylphenyl]acetamide
CID 43735857
tert-butyl N-[2-fluoro-5-[(3-methoxy-2-methylpropyl)amino]phenyl]carbamate
CID 107240693
2-fluoro-4-(pentylamino)benzoic acid
CID 115485129
N-butyl-2-fluoro-5-methylaniline
CID 28877664

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(butylamino)-2-fluorophenyl]carbamate?
The IUPAC name of methyl N-[5-(butylamino)-2-fluorophenyl]carbamate (CID 71922689) is methyl N-[5-(butylamino)-2-fluorophenyl]carbamate.
What is the SMILES notation for methyl N-[5-(butylamino)-2-fluorophenyl]carbamate?
The canonical SMILES for methyl N-[5-(butylamino)-2-fluorophenyl]carbamate is CCCCNc1ccc(F)c(NC(=O)OC)c1.
What is the InChIKey of methyl N-[5-(butylamino)-2-fluorophenyl]carbamate?
The InChIKey is XKEFMJUWCMGAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-3-4-7-14-9-5-6-10(13)11(8-9)15-12(16)17-2/h5-6,8,14H,3-4,7H2,1-2H3,(H,15,16).
What are the key properties of methyl N-[5-(butylamino)-2-fluorophenyl]carbamate?
methyl N-[5-(butylamino)-2-fluorophenyl]carbamate has a molecular weight of 240.28 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(butylamino)-2-fluorophenyl]carbamate is sourced from PubChem (CID 71922689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).