3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol

C11H15F3N2O — CID 123927783

IUPAC3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol
SMILESCNC(O)CC(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C11H15F3N2O/c1-16-11(17)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5,7,11,16-17H,2,4,15H2,1H3
InChIKeyWQBUSPXQDBWUJE-UHFFFAOYSA-N
MW248.25 g/mol
LogP0.90
Rot. Bonds5

About 3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol

3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol (PubChem CID 123927783) has the molecular formula C11H15F3N2O and a molecular weight of 248.25 g/mol. Its IUPAC name is 3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol.

Molecular Properties

Compound Name3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol
PubChem CID123927783
Molecular FormulaC11H15F3N2O
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol
SMILESCNC(O)CC(N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C11H15F3N2O/c1-16-11(17)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5,7,11,16-17H,2,4,15H2,1H3
InChIKeyWQBUSPXQDBWUJE-UHFFFAOYSA-N
XLogP0.90
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2,4,5-trifluorophenyl)propan-1-ol
CID 130874631
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
(2R)-2-amino-3-(2,4,5-trifluorophenyl)propane-1,1-diol
CID 118888699
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 153347348
butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
CID 129041483
1-(2,5-difluoro-4-methoxyphenyl)butan-2-amine
CID 170890367
3-amino-N-phenyl-4-(2,4,5-trifluorophenyl)butanamide
CID 169187552
1-[2-amino-3-(2,4,5-trifluorophenyl)propyl]-3-(4-fluorophenyl)urea
CID 142400489
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
(3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 154868302

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol?
The IUPAC name of 3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol (CID 123927783) is 3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol.
What is the SMILES notation for 3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol?
The canonical SMILES for 3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol is CNC(O)CC(N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol?
The InChIKey is WQBUSPXQDBWUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O/c1-16-11(17)4-7(15)2-6-3-9(13)10(14)5-8(6)12/h3,5,7,11,16-17H,2,4,15H2,1H3.
What are the key properties of 3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol?
3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol has a molecular weight of 248.25 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(methylamino)-4-(2,4,5-trifluorophenyl)butan-1-ol is sourced from PubChem (CID 123927783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).