2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine

C16H26FN3O — CID 134395502

IUPAC2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine
SMILESCO[C@H](c1ccc(NC2CCCCC2N)cc1)[C@H](N)CF
InChIInChI=1S/C16H26FN3O/c1-21-16(14(19)10-17)11-6-8-12(9-7-11)20-15-5-3-2-4-13(15)18/h6-9,13-16,20H,2-5,10,18-19H2,1H3/t13?,14-,15?,16-/m1/s1
InChIKeyIXQJPYGRPXFPKV-GYTBAZASSA-N
MW295.40 g/mol
LogP2.35
Rot. Bonds6

About 2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine

2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine (PubChem CID 134395502) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine
PubChem CID134395502
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine
SMILESCO[C@H](c1ccc(NC2CCCCC2N)cc1)[C@H](N)CF
InChIInChI=1S/C16H26FN3O/c1-21-16(14(19)10-17)11-6-8-12(9-7-11)20-15-5-3-2-4-13(15)18/h6-9,13-16,20H,2-5,10,18-19H2,1H3/t13?,14-,15?,16-/m1/s1
InChIKeyIXQJPYGRPXFPKV-GYTBAZASSA-N
XLogP2.35
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine?
The IUPAC name of 2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine (CID 134395502) is 2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine.
What is the SMILES notation for 2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine?
The canonical SMILES for 2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine is CO[C@H](c1ccc(NC2CCCCC2N)cc1)[C@H](N)CF.
What is the InChIKey of 2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine?
The InChIKey is IXQJPYGRPXFPKV-GYTBAZASSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-21-16(14(19)10-17)11-6-8-12(9-7-11)20-15-5-3-2-4-13(15)18/h6-9,13-16,20H,2-5,10,18-19H2,1H3/t13?,14-,15?,16-/m1/s1.
What are the key properties of 2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine?
2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine has a molecular weight of 295.40 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[(1R,2S)-2-amino-3-fluoro-1-methoxypropyl]phenyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 134395502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).