tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate

C18H31FN2O2 — CID 123416566

IUPACtert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate
SMILESCCCCN(CCNC(=O)OC(C)(C)C)C1=C(C)C=CCC1F
InChIInChI=1S/C18H31FN2O2/c1-6-7-12-21(16-14(2)9-8-10-15(16)19)13-11-20-17(22)23-18(3,4)5/h8-9,15H,6-7,10-13H2,1-5H3,(H,20,22)
InChIKeyRDRYAWYRRSROTD-UHFFFAOYSA-N
MW326.46 g/mol
LogP4.19
Rot. Bonds7

About tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate

tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate (PubChem CID 123416566) has the molecular formula C18H31FN2O2 and a molecular weight of 326.46 g/mol. Its IUPAC name is tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate
PubChem CID123416566
Molecular FormulaC18H31FN2O2
Molecular Weight326.46 g/mol
Exact Mass326.24
IUPAC Nametert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate
SMILESCCCCN(CCNC(=O)OC(C)(C)C)C1=C(C)C=CCC1F
InChIInChI=1S/C18H31FN2O2/c1-6-7-12-21(16-14(2)9-8-10-15(16)19)13-11-20-17(22)23-18(3,4)5/h8-9,15H,6-7,10-13H2,1-5H3,(H,20,22)
InChIKeyRDRYAWYRRSROTD-UHFFFAOYSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate (CID 123416566) is tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate is CCCCN(CCNC(=O)OC(C)(C)C)C1=C(C)C=CCC1F.
What is the InChIKey of tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate?
The InChIKey is RDRYAWYRRSROTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN2O2/c1-6-7-12-21(16-14(2)9-8-10-15(16)19)13-11-20-17(22)23-18(3,4)5/h8-9,15H,6-7,10-13H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate?
tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate has a molecular weight of 326.46 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[butyl-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)amino]ethyl]carbamate is sourced from PubChem (CID 123416566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).