N-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine

C17H25F3N2 — CID 138747692

IUPACN-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESCC1([C@H]2C[C@@H]2NC2CCN(CC(F)(F)F)CC2)C=CC=CC1
InChIInChI=1S/C17H25F3N2/c1-16(7-3-2-4-8-16)14-11-15(14)21-13-5-9-22(10-6-13)12-17(18,19)20/h2-4,7,13-15,21H,5-6,8-12H2,1H3/t14-,15-,16?/m0/s1
InChIKeyLLEKUYDSZJKQSX-KSCSMHSMSA-N
MW314.39 g/mol
LogP3.51
Rot. Bonds4

About N-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine

N-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine (PubChem CID 138747692) has the molecular formula C17H25F3N2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
PubChem CID138747692
Molecular FormulaC17H25F3N2
Molecular Weight314.39 g/mol
Exact Mass314.20
IUPAC NameN-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESCC1([C@H]2C[C@@H]2NC2CCN(CC(F)(F)F)CC2)C=CC=CC1
InChIInChI=1S/C17H25F3N2/c1-16(7-3-2-4-8-16)14-11-15(14)21-13-5-9-22(10-6-13)12-17(18,19)20/h2-4,7,13-15,21H,5-6,8-12H2,1H3/t14-,15-,16?/m0/s1
InChIKeyLLEKUYDSZJKQSX-KSCSMHSMSA-N
XLogP3.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The IUPAC name of N-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine (CID 138747692) is N-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine.
What is the SMILES notation for N-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The canonical SMILES for N-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine is CC1([C@H]2C[C@@H]2NC2CCN(CC(F)(F)F)CC2)C=CC=CC1.
What is the InChIKey of N-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The InChIKey is LLEKUYDSZJKQSX-KSCSMHSMSA-N. The full InChI is InChI=1S/C17H25F3N2/c1-16(7-3-2-4-8-16)14-11-15(14)21-13-5-9-22(10-6-13)12-17(18,19)20/h2-4,7,13-15,21H,5-6,8-12H2,1H3/t14-,15-,16?/m0/s1.
What are the key properties of N-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine?
N-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine has a molecular weight of 314.39 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine is sourced from PubChem (CID 138747692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).