1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine

C14H20F2N2 — CID 115507062

IUPAC1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine
SMILESCCC1CCCC(Nc2cc(F)cc(F)c2N)C1
InChIInChI=1S/C14H20F2N2/c1-2-9-4-3-5-11(6-9)18-13-8-10(15)7-12(16)14(13)17/h7-9,11,18H,2-6,17H2,1H3
InChIKeyGMSMLKPUNXHWPN-UHFFFAOYSA-N
MW254.32 g/mol
LogP3.93
Rot. Bonds3

About 1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine

1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine (PubChem CID 115507062) has the molecular formula C14H20F2N2 and a molecular weight of 254.32 g/mol. Its IUPAC name is 1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine
PubChem CID115507062
Molecular FormulaC14H20F2N2
Molecular Weight254.32 g/mol
Exact Mass254.16
IUPAC Name1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine
SMILESCCC1CCCC(Nc2cc(F)cc(F)c2N)C1
InChIInChI=1S/C14H20F2N2/c1-2-9-4-3-5-11(6-9)18-13-8-10(15)7-12(16)14(13)17/h7-9,11,18H,2-6,17H2,1H3
InChIKeyGMSMLKPUNXHWPN-UHFFFAOYSA-N
XLogP3.93
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 53.93
H-Bond Donors ≤ 52
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 1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine (CID 115507062) is 1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine is CCC1CCCC(Nc2cc(F)cc(F)c2N)C1.
What is the InChIKey of 1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine?
The InChIKey is GMSMLKPUNXHWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2/c1-2-9-4-3-5-11(6-9)18-13-8-10(15)7-12(16)14(13)17/h7-9,11,18H,2-6,17H2,1H3.
What are the key properties of 1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine?
1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine has a molecular weight of 254.32 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-ethylcyclohexyl)-3,5-difluorobenzene-1,2-diamine is sourced from PubChem (CID 115507062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).