phosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate

C10H17F3NO5P — CID 89253544

IUPACphosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate
SMILESCC(N)CCc1cc(F)c(F)cc1F.O.O=P(O)(O)O
InChIInChI=1S/C10H12F3N.H3O4P.H2O/c1-6(14)2-3-7-4-9(12)10(13)5-8(7)11;1-5(2,3)4;/h4-6H,2-3,14H2,1H3;(H3,1,2,3,4);1H2
InChIKeyCSTKZIUAPLODIU-UHFFFAOYSA-N
MW319.22 g/mol
LogP0.63
Rot. Bonds3

About phosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate

phosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate (PubChem CID 89253544) has the molecular formula C10H17F3NO5P and a molecular weight of 319.22 g/mol. Its IUPAC name is phosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate.

Molecular Properties

Compound Namephosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate
PubChem CID89253544
Molecular FormulaC10H17F3NO5P
Molecular Weight319.22 g/mol
Exact Mass319.08
IUPAC Namephosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate
SMILESCC(N)CCc1cc(F)c(F)cc1F.O.O=P(O)(O)O
InChIInChI=1S/C10H12F3N.H3O4P.H2O/c1-6(14)2-3-7-4-9(12)10(13)5-8(7)11;1-5(2,3)4;/h4-6H,2-3,14H2,1H3;(H3,1,2,3,4);1H2
InChIKeyCSTKZIUAPLODIU-UHFFFAOYSA-N
XLogP0.63
TPSA135.28 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminobutyl)-4,5-difluorophenol
CID 141202950
4-(2,4,5-trifluorophenyl)butan-2-ylcarbamic acid
CID 90734315
4-(2-fluoro-4-iodophenyl)butan-2-amine
CID 130053939
(2R)-4-(2,3-difluorophenyl)butan-2-amine
CID 93318671
4-(3,4-difluorophenyl)butan-2-amine;hydrochloride
CID 50988115
hydroxy-di(propan-2-yl)-[2-(2,4,5-trifluorophenyl)ethyl]silane
CID 90172693
7-amino-1-(4-bromo-2-fluorophenyl)-3-methyloctan-2-one
CID 116574337
2-(3-aminobutyl)-4-fluoroaniline
CID 105440162
[2-(2-aminopropyl)-4,5-difluorophenyl]methanol
CID 117289921
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
2-(3-aminobutyl)-5-bromophenol
CID 130001244
4-(4-fluoro-2-iodophenyl)butan-2-amine
CID 130054391

Frequently Asked Questions

What is the IUPAC name of phosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate?
The IUPAC name of phosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate (CID 89253544) is phosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate.
What is the SMILES notation for phosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate?
The canonical SMILES for phosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate is CC(N)CCc1cc(F)c(F)cc1F.O.O=P(O)(O)O.
What is the InChIKey of phosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate?
The InChIKey is CSTKZIUAPLODIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N.H3O4P.H2O/c1-6(14)2-3-7-4-9(12)10(13)5-8(7)11;1-5(2,3)4;/h4-6H,2-3,14H2,1H3;(H3,1,2,3,4);1H2.
What are the key properties of phosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate?
phosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate has a molecular weight of 319.22 g/mol, XLogP of 0.63, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phosphoric acid;4-(2,4,5-trifluorophenyl)butan-2-amine;hydrate is sourced from PubChem (CID 89253544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).