(2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine

C13H23F2N — CID 165088400

IUPAC(2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine
SMILESC=C(N[C@H](C)C(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C13H23F2N/c1-9(2)10(3)16-11(4)12-5-7-13(14,15)8-6-12/h9-10,12,16H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyLCUIAJCFXNTCNE-SNVBAGLBSA-N
MW231.33 g/mol
LogP3.96
Rot. Bonds4

About (2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine

(2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine (PubChem CID 165088400) has the molecular formula C13H23F2N and a molecular weight of 231.33 g/mol. Its IUPAC name is (2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name(2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine
PubChem CID165088400
Molecular FormulaC13H23F2N
Molecular Weight231.33 g/mol
Exact Mass231.18
IUPAC Name(2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine
SMILESC=C(N[C@H](C)C(C)C)C1CCC(F)(F)CC1
InChIInChI=1S/C13H23F2N/c1-9(2)10(3)16-11(4)12-5-7-13(14,15)8-6-12/h9-10,12,16H,4-8H2,1-3H3/t10-/m1/s1
InChIKeyLCUIAJCFXNTCNE-SNVBAGLBSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine?
The IUPAC name of (2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine (CID 165088400) is (2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine.
What is the SMILES notation for (2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine?
The canonical SMILES for (2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine is C=C(N[C@H](C)C(C)C)C1CCC(F)(F)CC1.
What is the InChIKey of (2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine?
The InChIKey is LCUIAJCFXNTCNE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23F2N/c1-9(2)10(3)16-11(4)12-5-7-13(14,15)8-6-12/h9-10,12,16H,4-8H2,1-3H3/t10-/m1/s1.
What are the key properties of (2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine?
(2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine has a molecular weight of 231.33 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[1-(4,4-difluorocyclohexyl)ethenyl]-3-methylbutan-2-amine is sourced from PubChem (CID 165088400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).