N-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride

C16H23ClFN — CID 71582138

IUPACN-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride
SMILESCN(CC1=CCCCC1(C)C)c1cccc(F)c1.Cl
InChIInChI=1S/C16H22FN.ClH/c1-16(2)10-5-4-7-13(16)12-18(3)15-9-6-8-14(17)11-15;/h6-9,11H,4-5,10,12H2,1-3H3;1H
InChIKeyDFOULVXVLPPEKW-UHFFFAOYSA-N
MW283.82 g/mol
LogP4.82
Rot. Bonds3

About N-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride

N-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride (PubChem CID 71582138) has the molecular formula C16H23ClFN and a molecular weight of 283.82 g/mol. Its IUPAC name is N-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride.

Molecular Properties

Compound NameN-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride
PubChem CID71582138
Molecular FormulaC16H23ClFN
Molecular Weight283.82 g/mol
Exact Mass283.15
IUPAC NameN-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride
SMILESCN(CC1=CCCCC1(C)C)c1cccc(F)c1.Cl
InChIInChI=1S/C16H22FN.ClH/c1-16(2)10-5-4-7-13(16)12-18(3)15-9-6-8-14(17)11-15;/h6-9,11H,4-5,10,12H2,1-3H3;1H
InChIKeyDFOULVXVLPPEKW-UHFFFAOYSA-N
XLogP4.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride?
The IUPAC name of N-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride (CID 71582138) is N-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride.
What is the SMILES notation for N-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride?
The canonical SMILES for N-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride is CN(CC1=CCCCC1(C)C)c1cccc(F)c1.Cl.
What is the InChIKey of N-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride?
The InChIKey is DFOULVXVLPPEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN.ClH/c1-16(2)10-5-4-7-13(16)12-18(3)15-9-6-8-14(17)11-15;/h6-9,11H,4-5,10,12H2,1-3H3;1H.
What are the key properties of N-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride?
N-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride has a molecular weight of 283.82 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,6-dimethylcyclohexen-1-yl)methyl]-3-fluoro-N-methylaniline;hydrochloride is sourced from PubChem (CID 71582138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).