trans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine

C12H17F3N4 — CID 56743877

IUPACtrans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine
SMILESN[C@@H]1CC[C@@H](Nc2nccc(CCC(F)(F)F)n2)C1
InChIInChI=1S/C12H17F3N4/c13-12(14,15)5-3-9-4-6-17-11(18-9)19-10-2-1-8(16)7-10/h4,6,8,10H,1-3,5,7,16H2,(H,17,18,19)/t8-,10-/m1/s1
InChIKeyQPSHPBPVYHXPQW-PSASIEDQSA-N
MW274.29 g/mol
LogP2.26
Rot. Bonds4

About trans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine

trans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine (PubChem CID 56743877) has the molecular formula C12H17F3N4 and a molecular weight of 274.29 g/mol. Its IUPAC name is trans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine
PubChem CID56743877
Molecular FormulaC12H17F3N4
Molecular Weight274.29 g/mol
Exact Mass274.14
IUPAC Nametrans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine
SMILESN[C@@H]1CC[C@@H](Nc2nccc(CCC(F)(F)F)n2)C1
InChIInChI=1S/C12H17F3N4/c13-12(14,15)5-3-9-4-6-17-11(18-9)19-10-2-1-8(16)7-10/h4,6,8,10H,1-3,5,7,16H2,(H,17,18,19)/t8-,10-/m1/s1
InChIKeyQPSHPBPVYHXPQW-PSASIEDQSA-N
XLogP2.26
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine?
The IUPAC name of trans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine (CID 56743877) is trans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for trans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine?
The canonical SMILES for trans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine is N[C@@H]1CC[C@@H](Nc2nccc(CCC(F)(F)F)n2)C1.
What is the InChIKey of trans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine?
The InChIKey is QPSHPBPVYHXPQW-PSASIEDQSA-N. The full InChI is InChI=1S/C12H17F3N4/c13-12(14,15)5-3-9-4-6-17-11(18-9)19-10-2-1-8(16)7-10/h4,6,8,10H,1-3,5,7,16H2,(H,17,18,19)/t8-,10-/m1/s1.
What are the key properties of trans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine?
trans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine has a molecular weight of 274.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 56743877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).