trans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine

C11H15ClFN3 — CID 102738799

IUPACtrans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@H]1Nc1ncc(Cl)cc1F
InChIInChI=1S/C11H15ClFN3/c12-7-5-8(13)11(15-6-7)16-10-4-2-1-3-9(10)14/h5-6,9-10H,1-4,14H2,(H,15,16)/t9-,10-/m1/s1
InChIKeySQEDBTBEZVXDAV-NXEZZACHSA-N
MW243.71 g/mol
LogP2.56
Rot. Bonds2

About trans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine

trans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine (PubChem CID 102738799) has the molecular formula C11H15ClFN3 and a molecular weight of 243.71 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine
PubChem CID102738799
Molecular FormulaC11H15ClFN3
Molecular Weight243.71 g/mol
Exact Mass243.09
IUPAC Nametrans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@H]1Nc1ncc(Cl)cc1F
InChIInChI=1S/C11H15ClFN3/c12-7-5-8(13)11(15-6-7)16-10-4-2-1-3-9(10)14/h5-6,9-10H,1-4,14H2,(H,15,16)/t9-,10-/m1/s1
InChIKeySQEDBTBEZVXDAV-NXEZZACHSA-N
XLogP2.56
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine (CID 102738799) is trans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine is N[C@@H]1CCCC[C@H]1Nc1ncc(Cl)cc1F.
What is the InChIKey of trans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine?
The InChIKey is SQEDBTBEZVXDAV-NXEZZACHSA-N. The full InChI is InChI=1S/C11H15ClFN3/c12-7-5-8(13)11(15-6-7)16-10-4-2-1-3-9(10)14/h5-6,9-10H,1-4,14H2,(H,15,16)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine has a molecular weight of 243.71 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-(5-chloro-3-fluoro-2-pyridinyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 102738799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).