tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate

C12H17FN2O2 — CID 84701954

IUPACtert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CN)ccc1F
InChIInChI=1S/C12H17FN2O2/c1-12(2,3)17-11(16)15-10-6-8(7-14)4-5-9(10)13/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyWCXABMJNSMVDQA-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.63
Rot. Bonds2

About tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate

tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate (PubChem CID 84701954) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
PubChem CID84701954
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Nametert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(CN)ccc1F
InChIInChI=1S/C12H17FN2O2/c1-12(2,3)17-11(16)15-10-6-8(7-14)4-5-9(10)13/h4-6H,7,14H2,1-3H3,(H,15,16)
InChIKeyWCXABMJNSMVDQA-UHFFFAOYSA-N
XLogP2.63
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[5-(4-aminobutyl)-2-fluorophenyl]carbamate
CID 117453895
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
tert-butyl N-[2-fluoro-5-(3-oxopropyl)phenyl]carbamate
CID 117421608
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
4-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 117478859
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
tert-butyl N-[4-(aminomethyl)-2-nitrophenyl]carbamate
CID 175668347
tert-butyl N-[2-fluoro-5-(1-hydroxycyclopropyl)phenyl]carbamate
CID 117421544
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
CID 65143064
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117455185
tert-butyl N-[5-(2-aminoethyl)-2-methoxyphenyl]carbamate
CID 117420116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate (CID 84701954) is tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(CN)ccc1F.
What is the InChIKey of tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate?
The InChIKey is WCXABMJNSMVDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-12(2,3)17-11(16)15-10-6-8(7-14)4-5-9(10)13/h4-6H,7,14H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate?
tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate has a molecular weight of 240.28 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(aminomethyl)-2-fluorophenyl]carbamate is sourced from PubChem (CID 84701954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).