3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine

C12H23F3N2 — CID 43753188

IUPAC3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine
SMILESCN(C1CCCCCC1)C(CCN)C(F)(F)F
InChIInChI=1S/C12H23F3N2/c1-17(10-6-4-2-3-5-7-10)11(8-9-16)12(13,14)15/h10-11H,2-9,16H2,1H3
InChIKeyCFLQKJLHUSJOKX-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.92
Rot. Bonds4

About 3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine

3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine (PubChem CID 43753188) has the molecular formula C12H23F3N2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine
PubChem CID43753188
Molecular FormulaC12H23F3N2
Molecular Weight252.32 g/mol
Exact Mass252.18
IUPAC Name3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine
SMILESCN(C1CCCCCC1)C(CCN)C(F)(F)F
InChIInChI=1S/C12H23F3N2/c1-17(10-6-4-2-3-5-7-10)11(8-9-16)12(13,14)15/h10-11H,2-9,16H2,1H3
InChIKeyCFLQKJLHUSJOKX-UHFFFAOYSA-N
XLogP2.92
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-(1-ethylpiperidin-4-yl)-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine
CID 55004402
3-[cycloheptyl(methyl)amino]-4,4,4-trifluorobutanoic acid
CID 63069162
(3R)-4,4,4-trifluoro-3-N,3-N-dimethylbutane-1,3-diamine
CID 129365506
2-N,2-N-dicyclohexyl-3,3,3-trifluoropropane-1,2-diamine
CID 43752659
2-N-cyclopentyl-2-N,3,3-trimethylbutane-1,2-diamine
CID 61326826
N-cycloheptyl-N,2-dimethylbutane-1,4-diamine
CID 80544341
2-N-(4-ethylcyclohexyl)-3,3,3-trifluoro-2-N-methylpropane-1,2-diamine
CID 54948197
4-amino-N-cyclohexyl-N,2-dimethylbutanamide
CID 80542163
N'-cyclopentyl-N'-methyl-2-(trifluoromethyl)propane-1,3-diamine
CID 103366115
4-amino-N-cyclopentyl-N,2-dimethylbutanamide
CID 80542011
3-N-(2-cyclohexylethyl)-3-N-methylbutane-1,3-diamine
CID 117040503
3-amino-2-[cycloheptyl(methyl)amino]propan-1-ol
CID 104710851

Frequently Asked Questions

What is the IUPAC name of 3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine?
The IUPAC name of 3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine (CID 43753188) is 3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine is CN(C1CCCCCC1)C(CCN)C(F)(F)F.
What is the InChIKey of 3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine?
The InChIKey is CFLQKJLHUSJOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2/c1-17(10-6-4-2-3-5-7-10)11(8-9-16)12(13,14)15/h10-11H,2-9,16H2,1H3.
What are the key properties of 3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine?
3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine has a molecular weight of 252.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-cycloheptyl-4,4,4-trifluoro-3-N-methylbutane-1,3-diamine is sourced from PubChem (CID 43753188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).