(2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol

C17H23F2NO2 — CID 93162622

IUPAC(2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1ccc(F)cc1F)CC(C)C
InChIInChI=1S/C17H23F2NO2/c1-4-7-22-12-16(21)11-20(9-13(2)3)10-14-5-6-15(18)8-17(14)19/h1,5-6,8,13,16,21H,7,9-12H2,2-3H3/t16-/m0/s1
InChIKeyGULGWMWZGZBQFG-INIZCTEOSA-N
MW311.37 g/mol
LogP2.43
Rot. Bonds9

About (2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol

(2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 93162622) has the molecular formula C17H23F2NO2 and a molecular weight of 311.37 g/mol. Its IUPAC name is (2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID93162622
Molecular FormulaC17H23F2NO2
Molecular Weight311.37 g/mol
Exact Mass311.17
IUPAC Name(2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@@H](O)CN(Cc1ccc(F)cc1F)CC(C)C
InChIInChI=1S/C17H23F2NO2/c1-4-7-22-12-16(21)11-20(9-13(2)3)10-14-5-6-15(18)8-17(14)19/h1,5-6,8,13,16,21H,7,9-12H2,2-3H3/t16-/m0/s1
InChIKeyGULGWMWZGZBQFG-INIZCTEOSA-N
XLogP2.43
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 42837102
1-[(2,4-difluorophenyl)methyl-(3-methoxypropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 24713954
(2R)-1-[(2,3-dimethoxyphenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93161554
1-[(2-fluorophenyl)methyl-(2-methoxyethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 24713875
(2R)-1-[(2,4-dimethylphenyl)methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 93163210
1-[(2,4-difluorophenyl)methyl-(3-methylbutyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46007333
(2R)-1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93162626
(2R)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 129423114
(2R)-1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 93230632
(2S)-1-[(2,4-difluorophenyl)methyl-propylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 93162660
(2R)-1-[(2,4-difluorophenyl)methyl-(2-methoxyethyl)amino]-3-phenylmethoxypropan-2-ol
CID 93162625
(2S)-1-[(1-benzylpyrrol-2-yl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 7362396

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 93162622) is (2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@@H](O)CN(Cc1ccc(F)cc1F)CC(C)C.
What is the InChIKey of (2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is GULGWMWZGZBQFG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23F2NO2/c1-4-7-22-12-16(21)11-20(9-13(2)3)10-14-5-6-15(18)8-17(14)19/h1,5-6,8,13,16,21H,7,9-12H2,2-3H3/t16-/m0/s1.
What are the key properties of (2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol?
(2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 311.37 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2,4-difluorophenyl)methyl-(2-methylpropyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 93162622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).