tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate

C18H27FN2O2 — CID 103720068

IUPACtert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate
SMILESCc1ccc(NC2CCCC(NC(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C18H27FN2O2/c1-12-8-9-16(15(19)10-12)20-13-6-5-7-14(11-13)21-17(22)23-18(2,3)4/h8-10,13-14,20H,5-7,11H2,1-4H3,(H,21,22)
InChIKeyOCUCKTTUCJAFHE-UHFFFAOYSA-N
MW322.42 g/mol
LogP4.38
Rot. Bonds3

About tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate

tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate (PubChem CID 103720068) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate
PubChem CID103720068
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Nametert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate
SMILESCc1ccc(NC2CCCC(NC(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C18H27FN2O2/c1-12-8-9-16(15(19)10-12)20-13-6-5-7-14(11-13)21-17(22)23-18(2,3)4/h8-10,13-14,20H,5-7,11H2,1-4H3,(H,21,22)
InChIKeyOCUCKTTUCJAFHE-UHFFFAOYSA-N
XLogP4.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R)-3-(2-bromo-4-methylanilino)cyclopentyl]carbamate
CID 129193732
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
CID 113268191
tert-butyl N-[3-(2-bromo-4,6-difluoroanilino)cyclohexyl]carbamate
CID 113247870
tert-butyl N-[3-(5-bromo-2-chloroanilino)cyclohexyl]carbamate
CID 103720210
tert-butyl 3-(2-fluoro-4-methylanilino)azetidine-1-carboxylate
CID 63303129
tert-butyl N-[3-(3-methylanilino)cyclopentyl]carbamate
CID 79461940
tert-butyl N-[3-(2-chloro-5-fluoroanilino)cyclopentyl]carbamate
CID 107527251
tert-butyl N-[3-[2-(hydroxymethyl)anilino]cyclohexyl]carbamate
CID 103720124
tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate
CID 103719979
tert-butyl N-[3-(4-acetamidoanilino)cyclohexyl]carbamate
CID 113247856
tert-butyl N-[(1R,3S)-3-(3-methylphenyl)cyclohexyl]carbamate
CID 139378150

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate (CID 103720068) is tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate is Cc1ccc(NC2CCCC(NC(=O)OC(C)(C)C)C2)c(F)c1.
What is the InChIKey of tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate?
The InChIKey is OCUCKTTUCJAFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-12-8-9-16(15(19)10-12)20-13-6-5-7-14(11-13)21-17(22)23-18(2,3)4/h8-10,13-14,20H,5-7,11H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate?
tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate has a molecular weight of 322.42 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-fluoro-4-methylanilino)cyclohexyl]carbamate is sourced from PubChem (CID 103720068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).