1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride

C14H21Cl2F3N2O — CID 70466534

IUPAC1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride
SMILESCCC(C)(C)CC(N)(O)c1cc(Cl)c(N)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C14H20ClF3N2O.ClH/c1-4-12(2,3)7-13(20,21)8-5-9(14(16,17)18)11(19)10(15)6-8;/h5-6,21H,4,7,19-20H2,1-3H3;1H
InChIKeyLTWKNAPDTAOGRY-UHFFFAOYSA-N
MW361.24 g/mol
LogP4.29
Rot. Bonds4

About 1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride

1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride (PubChem CID 70466534) has the molecular formula C14H21Cl2F3N2O and a molecular weight of 361.24 g/mol. Its IUPAC name is 1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride
PubChem CID70466534
Molecular FormulaC14H21Cl2F3N2O
Molecular Weight361.24 g/mol
Exact Mass360.10
IUPAC Name1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride
SMILESCCC(C)(C)CC(N)(O)c1cc(Cl)c(N)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C14H20ClF3N2O.ClH/c1-4-12(2,3)7-13(20,21)8-5-9(14(16,17)18)11(19)10(15)6-8;/h5-6,21H,4,7,19-20H2,1-3H3;1H
InChIKeyLTWKNAPDTAOGRY-UHFFFAOYSA-N
XLogP4.29
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Mabuterol
CID 3995
Mabuterol Hydrochloride
CID 6917754
[2-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]-tert-butylazanium;chloride
CID 41037
Benzenemethanol, 4-amino-3-chloro-alpha-((cyclobutylamino)methyl)-5-(trifluoromethyl)-, monohydrochloride
CID 3041522
Mapenterol hydrochloride
CID 13355612
Mapenterol
CID 178787
Mabuterol-D9 hydrochloride
CID 71312571
(4-Amino-3,5-dichlorophenyl)-2-t-butyl-aminoethanol hydrochloride
CID 67681059
4-Amino-alpha-(t-butylaminomethyl)-3,5-dichlorobenzyl al-cohol hydrochloride
CID 70521260
(S)-Mabuterol
CID 11551355
2-[[2-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyethyl]amino]-2-methylpropan-1-ol
CID 13355615
1-(4'-Amino-3'-chloro-5'-trifluoromethyl-phenyl)-2-isopropylamino-ethanol
CID 13355630

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride?
The IUPAC name of 1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride (CID 70466534) is 1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride.
What is the SMILES notation for 1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride?
The canonical SMILES for 1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride is CCC(C)(C)CC(N)(O)c1cc(Cl)c(N)c(C(F)(F)F)c1.Cl.
What is the InChIKey of 1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride?
The InChIKey is LTWKNAPDTAOGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClF3N2O.ClH/c1-4-12(2,3)7-13(20,21)8-5-9(14(16,17)18)11(19)10(15)6-8;/h5-6,21H,4,7,19-20H2,1-3H3;1H.
What are the key properties of 1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride?
1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride has a molecular weight of 361.24 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-3,3-dimethylpentan-1-ol;hydrochloride is sourced from PubChem (CID 70466534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).