N-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline

C18H27F2N — CID 104575271

IUPACN-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCC2CCC(C(C)(C)C)CC2)c1F
InChIInChI=1S/C18H27F2N/c1-12-5-10-15(19)17(16(12)20)21-11-13-6-8-14(9-7-13)18(2,3)4/h5,10,13-14,21H,6-9,11H2,1-4H3
InChIKeyKPBKEGKJHVSVPH-UHFFFAOYSA-N
MW295.42 g/mol
LogP5.54
Rot. Bonds3

About N-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline

N-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline (PubChem CID 104575271) has the molecular formula C18H27F2N and a molecular weight of 295.42 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline
PubChem CID104575271
Molecular FormulaC18H27F2N
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC NameN-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline
SMILESCc1ccc(F)c(NCC2CCC(C(C)(C)C)CC2)c1F
InChIInChI=1S/C18H27F2N/c1-12-5-10-15(19)17(16(12)20)21-11-13-6-8-14(9-7-13)18(2,3)4/h5,10,13-14,21H,6-9,11H2,1-4H3
InChIKeyKPBKEGKJHVSVPH-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.42
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline?
The IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline (CID 104575271) is N-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline.
What is the SMILES notation for N-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline?
The canonical SMILES for N-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline is Cc1ccc(F)c(NCC2CCC(C(C)(C)C)CC2)c1F.
What is the InChIKey of N-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline?
The InChIKey is KPBKEGKJHVSVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N/c1-12-5-10-15(19)17(16(12)20)21-11-13-6-8-14(9-7-13)18(2,3)4/h5,10,13-14,21H,6-9,11H2,1-4H3.
What are the key properties of N-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline?
N-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline has a molecular weight of 295.42 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline is sourced from PubChem (CID 104575271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).