4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine

C18H37FN2 — CID 166698384

IUPAC4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine
SMILESCNC1CCC(N(F)C(C)(C)CCC(C)(C)C(C)C)CC1
InChIInChI=1S/C18H37FN2/c1-14(2)17(3,4)12-13-18(5,6)21(19)16-10-8-15(20-7)9-11-16/h14-16,20H,8-13H2,1-7H3
InChIKeyIXCMSAKYZCKZCV-UHFFFAOYSA-N
MW300.51 g/mol
LogP4.94
Rot. Bonds7

About 4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine

4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine (PubChem CID 166698384) has the molecular formula C18H37FN2 and a molecular weight of 300.51 g/mol. Its IUPAC name is 4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine
PubChem CID166698384
Molecular FormulaC18H37FN2
Molecular Weight300.51 g/mol
Exact Mass300.29
IUPAC Name4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine
SMILESCNC1CCC(N(F)C(C)(C)CCC(C)(C)C(C)C)CC1
InChIInChI=1S/C18H37FN2/c1-14(2)17(3,4)12-13-18(5,6)21(19)16-10-8-15(20-7)9-11-16/h14-16,20H,8-13H2,1-7H3
InChIKeyIXCMSAKYZCKZCV-UHFFFAOYSA-N
XLogP4.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine (CID 166698384) is 4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine is CNC1CCC(N(F)C(C)(C)CCC(C)(C)C(C)C)CC1.
What is the InChIKey of 4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine?
The InChIKey is IXCMSAKYZCKZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37FN2/c1-14(2)17(3,4)12-13-18(5,6)21(19)16-10-8-15(20-7)9-11-16/h14-16,20H,8-13H2,1-7H3.
What are the key properties of 4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine?
4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine has a molecular weight of 300.51 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-fluoro-1-N-methyl-4-N-(2,5,5,6-tetramethylheptan-2-yl)cyclohexane-1,4-diamine is sourced from PubChem (CID 166698384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).