trans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine

C16H24F2N2 — CID 70811182

IUPACtrans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine
SMILESCN1CCC(CN[C@H]2C[C@@H]2C2C=C(F)C=C(F)C2)CC1
InChIInChI=1S/C16H24F2N2/c1-20-4-2-11(3-5-20)10-19-16-9-15(16)12-6-13(17)8-14(18)7-12/h6,8,11-12,15-16,19H,2-5,7,9-10H2,1H3/t12?,15-,16+/m1/s1
InChIKeyIVPDDVTURJAWBO-AGIABQAESA-N
MW282.38 g/mol
LogP3.03
Rot. Bonds4

About trans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine

trans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine (PubChem CID 70811182) has the molecular formula C16H24F2N2 and a molecular weight of 282.38 g/mol. Its IUPAC name is trans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine.

Molecular Properties

Compound Nametrans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine
PubChem CID70811182
Molecular FormulaC16H24F2N2
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Nametrans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine
SMILESCN1CCC(CN[C@H]2C[C@@H]2C2C=C(F)C=C(F)C2)CC1
InChIInChI=1S/C16H24F2N2/c1-20-4-2-11(3-5-20)10-19-16-9-15(16)12-6-13(17)8-14(18)7-12/h6,8,11-12,15-16,19H,2-5,7,9-10H2,1H3/t12?,15-,16+/m1/s1
InChIKeyIVPDDVTURJAWBO-AGIABQAESA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine?
The IUPAC name of trans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine (CID 70811182) is trans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine.
What is the SMILES notation for trans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine?
The canonical SMILES for trans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine is CN1CCC(CN[C@H]2C[C@@H]2C2C=C(F)C=C(F)C2)CC1.
What is the InChIKey of trans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine?
The InChIKey is IVPDDVTURJAWBO-AGIABQAESA-N. The full InChI is InChI=1S/C16H24F2N2/c1-20-4-2-11(3-5-20)10-19-16-9-15(16)12-6-13(17)8-14(18)7-12/h6,8,11-12,15-16,19H,2-5,7,9-10H2,1H3/t12?,15-,16+/m1/s1.
What are the key properties of trans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine?
trans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine has a molecular weight of 282.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-(3,5-difluorocyclohexa-2,4-dien-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropan-1-amine is sourced from PubChem (CID 70811182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).