3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline

C15H23FN2 — CID 64768070

IUPAC3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline
SMILESCC1CCC(N(C)Cc2ccc(N)cc2F)CC1
InChIInChI=1S/C15H23FN2/c1-11-3-7-14(8-4-11)18(2)10-12-5-6-13(17)9-15(12)16/h5-6,9,11,14H,3-4,7-8,10,17H2,1-2H3
InChIKeyYXHTYNXFMOZPCX-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.42
Rot. Bonds3

About 3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline

3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline (PubChem CID 64768070) has the molecular formula C15H23FN2 and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline
PubChem CID64768070
Molecular FormulaC15H23FN2
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline
SMILESCC1CCC(N(C)Cc2ccc(N)cc2F)CC1
InChIInChI=1S/C15H23FN2/c1-11-3-7-14(8-4-11)18(2)10-12-5-6-13(17)9-15(12)16/h5-6,9,11,14H,3-4,7-8,10,17H2,1-2H3
InChIKeyYXHTYNXFMOZPCX-UHFFFAOYSA-N
XLogP3.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline?
The IUPAC name of 3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline (CID 64768070) is 3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline.
What is the SMILES notation for 3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline?
The canonical SMILES for 3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline is CC1CCC(N(C)Cc2ccc(N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline?
The InChIKey is YXHTYNXFMOZPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2/c1-11-3-7-14(8-4-11)18(2)10-12-5-6-13(17)9-15(12)16/h5-6,9,11,14H,3-4,7-8,10,17H2,1-2H3.
What are the key properties of 3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline?
3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline has a molecular weight of 250.36 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline is sourced from PubChem (CID 64768070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).