3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine

C15H23FN2 — CID 54948045

IUPAC3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine
SMILESCCC1CCC(N(C)c2cc(N)cc(F)c2)CC1
InChIInChI=1S/C15H23FN2/c1-3-11-4-6-14(7-5-11)18(2)15-9-12(16)8-13(17)10-15/h8-11,14H,3-7,17H2,1-2H3
InChIKeyMMIVRHKBCUTCJZ-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.81
Rot. Bonds3

About 3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine

3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine (PubChem CID 54948045) has the molecular formula C15H23FN2 and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine
PubChem CID54948045
Molecular FormulaC15H23FN2
Molecular Weight250.36 g/mol
Exact Mass250.18
IUPAC Name3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine
SMILESCCC1CCC(N(C)c2cc(N)cc(F)c2)CC1
InChIInChI=1S/C15H23FN2/c1-3-11-4-6-14(7-5-11)18(2)15-9-12(16)8-13(17)10-15/h8-11,14H,3-7,17H2,1-2H3
InChIKeyMMIVRHKBCUTCJZ-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine (CID 54948045) is 3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine is CCC1CCC(N(C)c2cc(N)cc(F)c2)CC1.
What is the InChIKey of 3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine?
The InChIKey is MMIVRHKBCUTCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2/c1-3-11-4-6-14(7-5-11)18(2)15-9-12(16)8-13(17)10-15/h8-11,14H,3-7,17H2,1-2H3.
What are the key properties of 3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine?
3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine has a molecular weight of 250.36 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-ethylcyclohexyl)-5-fluoro-3-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 54948045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).