tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate

C17H24ClFN2O2 — CID 103981287

IUPACtert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21-9-4-5-12(8-10-21)20-13-6-7-14(18)15(19)11-13/h6-7,11-12,20H,4-5,8-10H2,1-3H3
InChIKeySRTCQSXPIJVQHH-UHFFFAOYSA-N
MW342.84 g/mol
LogP4.68
Rot. Bonds2

About tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate

tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate (PubChem CID 103981287) has the molecular formula C17H24ClFN2O2 and a molecular weight of 342.84 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
PubChem CID103981287
Molecular FormulaC17H24ClFN2O2
Molecular Weight342.84 g/mol
Exact Mass342.15
IUPAC Nametert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21-9-4-5-12(8-10-21)20-13-6-7-14(18)15(19)11-13/h6-7,11-12,20H,4-5,8-10H2,1-3H3
InChIKeySRTCQSXPIJVQHH-UHFFFAOYSA-N
XLogP4.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.84
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
CID 113361471
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl (4S)-4-[4-(2-hydroxyethyl)anilino]azepane-1-carboxylate
CID 99853020
tert-butyl 4-[(1-methyl-6-oxo-3-pyridinyl)amino]azepane-1-carboxylate
CID 103981675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate (CID 103981287) is tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate?
The InChIKey is SRTCQSXPIJVQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21-9-4-5-12(8-10-21)20-13-6-7-14(18)15(19)11-13/h6-7,11-12,20H,4-5,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate?
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate has a molecular weight of 342.84 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate is sourced from PubChem (CID 103981287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).