tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate

C12H19FN2O2 — CID 164939496

IUPACtert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC=C(CN)C1F
InChIInChI=1S/C12H19FN2O2/c1-12(2,3)17-11(16)15-9-6-4-5-8(7-14)10(9)13/h4-6,9-10H,7,14H2,1-3H3,(H,15,16)
InChIKeyIGGJLKUEDPWKCR-UHFFFAOYSA-N
MW242.29 g/mol
LogP1.67
Rot. Bonds2

About tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate

tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate (PubChem CID 164939496) has the molecular formula C12H19FN2O2 and a molecular weight of 242.29 g/mol. Its IUPAC name is tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate
PubChem CID164939496
Molecular FormulaC12H19FN2O2
Molecular Weight242.29 g/mol
Exact Mass242.14
IUPAC Nametert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1C=CC=C(CN)C1F
InChIInChI=1S/C12H19FN2O2/c1-12(2,3)17-11(16)15-9-6-4-5-8(7-14)10(9)13/h4-6,9-10H,7,14H2,1-3H3,(H,15,16)
InChIKeyIGGJLKUEDPWKCR-UHFFFAOYSA-N
XLogP1.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11063381
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CID 10012946
tert-butyl N-[(E)-4-cyclohexylidenebut-2-enyl]carbamate
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(R)-4-(Boc-amino)cyclohexene
CID 66696471
tert-butyl N-(2-cyclohexa-1,4-dien-1-ylethyl)carbamate
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1-Fluoro-2,5-di-t-butoxycarbonylamino-4-methylenepentane
CID 13109089
tert-butyl N-[(E)-1-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-en-2-yl]carbamate
CID 13109090
tert-butyl N-[(2E)-5,5-difluoroocta-2,7-dien-4-yl]carbamate
CID 15021210
tert-butyl N-(5,5-difluoroocta-2,7-dien-4-yl)carbamate
CID 54542556
tert-butyl N-(4-chloro-5-fluorocyclohexa-2,4-dien-1-yl)carbamate
CID 70331875
t-Butyl [4-(4-fluorobutylidene)cyclohexyl]-carbamate
CID 86629086

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate (CID 164939496) is tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate is CC(C)(C)OC(=O)NC1C=CC=C(CN)C1F.
What is the InChIKey of tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate?
The InChIKey is IGGJLKUEDPWKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2/c1-12(2,3)17-11(16)15-9-6-4-5-8(7-14)10(9)13/h4-6,9-10H,7,14H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate?
tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate has a molecular weight of 242.29 g/mol, XLogP of 1.67, 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)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate is sourced from PubChem (CID 164939496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).