N-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline

C17H26FN — CID 55191425

IUPACN-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline
SMILESCc1c(F)cccc1NC1CCCCC1C(C)(C)C
InChIInChI=1S/C17H26FN/c1-12-14(18)9-7-11-15(12)19-16-10-6-5-8-13(16)17(2,3)4/h7,9,11,13,16,19H,5-6,8,10H2,1-4H3
InChIKeyKGEQOWQLSPAQNG-UHFFFAOYSA-N
MW263.40 g/mol
LogP5.15
Rot. Bonds2

About N-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline

N-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline (PubChem CID 55191425) has the molecular formula C17H26FN and a molecular weight of 263.40 g/mol. Its IUPAC name is N-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline.

Molecular Properties

Compound NameN-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline
PubChem CID55191425
Molecular FormulaC17H26FN
Molecular Weight263.40 g/mol
Exact Mass263.20
IUPAC NameN-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline
SMILESCc1c(F)cccc1NC1CCCCC1C(C)(C)C
InChIInChI=1S/C17H26FN/c1-12-14(18)9-7-11-15(12)19-16-10-6-5-8-13(16)17(2,3)4/h7,9,11,13,16,19H,5-6,8,10H2,1-4H3
InChIKeyKGEQOWQLSPAQNG-UHFFFAOYSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.40
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline?
The IUPAC name of N-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline (CID 55191425) is N-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline.
What is the SMILES notation for N-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline?
The canonical SMILES for N-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline is Cc1c(F)cccc1NC1CCCCC1C(C)(C)C.
What is the InChIKey of N-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline?
The InChIKey is KGEQOWQLSPAQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN/c1-12-14(18)9-7-11-15(12)19-16-10-6-5-8-13(16)17(2,3)4/h7,9,11,13,16,19H,5-6,8,10H2,1-4H3.
What are the key properties of N-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline?
N-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline has a molecular weight of 263.40 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butylcyclohexyl)-3-fluoro-2-methylaniline is sourced from PubChem (CID 55191425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).