(2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine

C14H20FN5 — CID 71050342

IUPAC(2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine
SMILESCN(C)Cc1cn(-c2ccc(C[C@H](N)CF)cc2)nn1
InChIInChI=1S/C14H20FN5/c1-19(2)9-13-10-20(18-17-13)14-5-3-11(4-6-14)7-12(16)8-15/h3-6,10,12H,7-9,16H2,1-2H3/t12-/m0/s1
InChIKeyQGZBIMTYUZLURH-LBPRGKRZSA-N
MW277.35 g/mol
LogP1.17
Rot. Bonds6

About (2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine

(2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine (PubChem CID 71050342) has the molecular formula C14H20FN5 and a molecular weight of 277.35 g/mol. Its IUPAC name is (2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine
PubChem CID71050342
Molecular FormulaC14H20FN5
Molecular Weight277.35 g/mol
Exact Mass277.17
IUPAC Name(2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine
SMILESCN(C)Cc1cn(-c2ccc(C[C@H](N)CF)cc2)nn1
InChIInChI=1S/C14H20FN5/c1-19(2)9-13-10-20(18-17-13)14-5-3-11(4-6-14)7-12(16)8-15/h3-6,10,12H,7-9,16H2,1-2H3/t12-/m0/s1
InChIKeyQGZBIMTYUZLURH-LBPRGKRZSA-N
XLogP1.17
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine?
The IUPAC name of (2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine (CID 71050342) is (2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine.
What is the SMILES notation for (2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine?
The canonical SMILES for (2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine is CN(C)Cc1cn(-c2ccc(C[C@H](N)CF)cc2)nn1.
What is the InChIKey of (2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine?
The InChIKey is QGZBIMTYUZLURH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20FN5/c1-19(2)9-13-10-20(18-17-13)14-5-3-11(4-6-14)7-12(16)8-15/h3-6,10,12H,7-9,16H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine?
(2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine has a molecular weight of 277.35 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[4-[(dimethylamino)methyl]triazol-1-yl]phenyl]-3-fluoropropan-2-amine is sourced from PubChem (CID 71050342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).