3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline

C17H26FN — CID 79055587

IUPAC3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline
SMILESCc1cc(F)cc(NC2CC(C)CCC2C(C)C)c1
InChIInChI=1S/C17H26FN/c1-11(2)16-6-5-12(3)9-17(16)19-15-8-13(4)7-14(18)10-15/h7-8,10-12,16-17,19H,5-6,9H2,1-4H3
InChIKeyLPBYBVVRRMFAPT-UHFFFAOYSA-N
MW263.40 g/mol
LogP5.01
Rot. Bonds3

About 3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline

3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline (PubChem CID 79055587) has the molecular formula C17H26FN and a molecular weight of 263.40 g/mol. Its IUPAC name is 3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline.

Molecular Properties

Compound Name3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline
PubChem CID79055587
Molecular FormulaC17H26FN
Molecular Weight263.40 g/mol
Exact Mass263.20
IUPAC Name3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline
SMILESCc1cc(F)cc(NC2CC(C)CCC2C(C)C)c1
InChIInChI=1S/C17H26FN/c1-11(2)16-6-5-12(3)9-17(16)19-15-8-13(4)7-14(18)10-15/h7-8,10-12,16-17,19H,5-6,9H2,1-4H3
InChIKeyLPBYBVVRRMFAPT-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline?
The IUPAC name of 3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline (CID 79055587) is 3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline.
What is the SMILES notation for 3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline?
The canonical SMILES for 3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline is Cc1cc(F)cc(NC2CC(C)CCC2C(C)C)c1.
What is the InChIKey of 3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline?
The InChIKey is LPBYBVVRRMFAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN/c1-11(2)16-6-5-12(3)9-17(16)19-15-8-13(4)7-14(18)10-15/h7-8,10-12,16-17,19H,5-6,9H2,1-4H3.
What are the key properties of 3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline?
3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline has a molecular weight of 263.40 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-N-(5-methyl-2-propan-2-ylcyclohexyl)aniline is sourced from PubChem (CID 79055587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).