(3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol

C20H22ClFN4O — CID 100706851

IUPAC(3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol
SMILESCC(C)(CO)[C@H](NCc1cn(-c2ccc(F)c(Cl)c2)nn1)c1ccccc1
InChIInChI=1S/C20H22ClFN4O/c1-20(2,13-27)19(14-6-4-3-5-7-14)23-11-15-12-26(25-24-15)16-8-9-18(22)17(21)10-16/h3-10,12,19,23,27H,11,13H2,1-2H3/t19-/m1/s1
InChIKeyXPRPXPWPJWYTOB-LJQANCHMSA-N
MW388.87 g/mol
LogP3.91
Rot. Bonds7

About (3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol

(3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol (PubChem CID 100706851) has the molecular formula C20H22ClFN4O and a molecular weight of 388.87 g/mol. Its IUPAC name is (3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol
PubChem CID100706851
Molecular FormulaC20H22ClFN4O
Molecular Weight388.87 g/mol
Exact Mass388.15
IUPAC Name(3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol
SMILESCC(C)(CO)[C@H](NCc1cn(-c2ccc(F)c(Cl)c2)nn1)c1ccccc1
InChIInChI=1S/C20H22ClFN4O/c1-20(2,13-27)19(14-6-4-3-5-7-14)23-11-15-12-26(25-24-15)16-8-9-18(22)17(21)10-16/h3-10,12,19,23,27H,11,13H2,1-2H3/t19-/m1/s1
InChIKeyXPRPXPWPJWYTOB-LJQANCHMSA-N
XLogP3.91
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol with MolForge

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Related Compounds

2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]hexanoic acid
CID 120510303
2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]butan-1-ol
CID 75503411
N-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methyl]-5-(difluoromethyl)-1,3,4-thiadiazol-2-amine
CID 167900360
N-[[1-(4-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66205851
N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
CID 66204268
2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid
CID 120510027
(2S)-2-[[1-(3,4-dichlorophenyl)triazol-4-yl]methylamino]-4-methylpentanoic acid
CID 120510866
4-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]cyclohexane-1-carboxylic acid
CID 120509901
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130309886
N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine
CID 130309389
2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methoxy]-5-ethylpyrimidine
CID 130309889
N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66207273

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol?
The IUPAC name of (3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol (CID 100706851) is (3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol.
What is the SMILES notation for (3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol?
The canonical SMILES for (3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol is CC(C)(CO)[C@H](NCc1cn(-c2ccc(F)c(Cl)c2)nn1)c1ccccc1.
What is the InChIKey of (3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol?
The InChIKey is XPRPXPWPJWYTOB-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22ClFN4O/c1-20(2,13-27)19(14-6-4-3-5-7-14)23-11-15-12-26(25-24-15)16-8-9-18(22)17(21)10-16/h3-10,12,19,23,27H,11,13H2,1-2H3/t19-/m1/s1.
What are the key properties of (3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol?
(3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol has a molecular weight of 388.87 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-2,2-dimethyl-3-phenylpropan-1-ol is sourced from PubChem (CID 100706851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).