(3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine

C16H16F2N2S — CID 97322218

IUPAC(3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine
SMILESFc1ccc(F)c([C@H](N[C@@H]2CCSC2)c2ccncc2)c1
InChIInChI=1S/C16H16F2N2S/c17-12-1-2-15(18)14(9-12)16(11-3-6-19-7-4-11)20-13-5-8-21-10-13/h1-4,6-7,9,13,16,20H,5,8,10H2/t13-,16-/m1/s1
InChIKeyHOEWOYOENISKMA-CZUORRHYSA-N
MW306.38 g/mol
LogP3.54
Rot. Bonds4

About (3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine

(3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine (PubChem CID 97322218) has the molecular formula C16H16F2N2S and a molecular weight of 306.38 g/mol. Its IUPAC name is (3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine
PubChem CID97322218
Molecular FormulaC16H16F2N2S
Molecular Weight306.38 g/mol
Exact Mass306.10
IUPAC Name(3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine
SMILESFc1ccc(F)c([C@H](N[C@@H]2CCSC2)c2ccncc2)c1
InChIInChI=1S/C16H16F2N2S/c17-12-1-2-15(18)14(9-12)16(11-3-6-19-7-4-11)20-13-5-8-21-10-13/h1-4,6-7,9,13,16,20H,5,8,10H2/t13-,16-/m1/s1
InChIKeyHOEWOYOENISKMA-CZUORRHYSA-N
XLogP3.54
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-dimethylphenyl)-phenylmethyl]thiolan-3-amine
CID 103779604
4-fluoro-2-[1-(thian-3-ylamino)ethyl]phenol
CID 104582898
[(2-chloro-5-fluorophenyl)-pyridin-4-ylmethyl]hydrazine
CID 105397743
4-[phenyl-(thiolan-3-ylamino)methyl]phenol
CID 103603296
N-[cyclopropyl-(2,5-difluorophenyl)methyl]oxan-4-amine
CID 84589355
2-(cyclopropylamino)-2-(2,5-difluorophenyl)acetamide
CID 60796305
3-amino-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]pyrazine-2-carboxamide
CID 97213854
N-[1-(4-bromo-2-fluorophenyl)ethyl]thiolan-3-amine
CID 102613010
N-[(2-methoxyphenyl)-phenylmethyl]thian-4-amine
CID 75420160
[(2,5-difluorophenyl)-(4-fluorophenyl)methyl]hydrazine
CID 105192702
2-cyclopropyl-1-(2,5-difluorophenyl)propan-1-ol
CID 83148576
4-fluoro-2-N-(thiolan-3-yl)benzene-1,2-diamine
CID 103062345

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine?
The IUPAC name of (3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine (CID 97322218) is (3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine.
What is the SMILES notation for (3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine?
The canonical SMILES for (3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine is Fc1ccc(F)c([C@H](N[C@@H]2CCSC2)c2ccncc2)c1.
What is the InChIKey of (3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine?
The InChIKey is HOEWOYOENISKMA-CZUORRHYSA-N. The full InChI is InChI=1S/C16H16F2N2S/c17-12-1-2-15(18)14(9-12)16(11-3-6-19-7-4-11)20-13-5-8-21-10-13/h1-4,6-7,9,13,16,20H,5,8,10H2/t13-,16-/m1/s1.
What are the key properties of (3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine?
(3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine has a molecular weight of 306.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(R)-(2,5-difluorophenyl)-pyridin-4-ylmethyl]thiolan-3-amine is sourced from PubChem (CID 97322218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).