5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol

C13H19ClFNO — CID 111448821

IUPAC5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol
SMILESCC(O)CC(C)CNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFNO/c1-9(5-10(2)17)7-16-8-11-3-4-12(14)13(15)6-11/h3-4,6,9-10,16-17H,5,7-8H2,1-2H3
InChIKeyXLGFJAGOIVMWIH-UHFFFAOYSA-N
MW259.75 g/mol
LogP2.98
Rot. Bonds6

About 5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol

5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol (PubChem CID 111448821) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol.

Molecular Properties

Compound Name5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol
PubChem CID111448821
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol
SMILESCC(O)CC(C)CNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H19ClFNO/c1-9(5-10(2)17)7-16-8-11-3-4-12(14)13(15)6-11/h3-4,6,9-10,16-17H,5,7-8H2,1-2H3
InChIKeyXLGFJAGOIVMWIH-UHFFFAOYSA-N
XLogP2.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 107887465
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62538415
1-[(3,4-dichlorophenyl)methylamino]propan-2-ol;hydrochloride
CID 17293833
methyl 2-chloro-3-[(4-chloro-3-fluorophenyl)methylamino]propanoate
CID 107887656
N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588223
1-N-tert-butyl-2-N-[(4-chloro-3-fluorophenyl)methyl]propane-1,2-diamine
CID 107987670
4-methyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-2-ol
CID 111448770
2-[(4-chloro-3-fluorophenyl)methylamino]-N-propan-2-ylpropanamide
CID 113406683
(2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 97053093
1-[(4-chlorophenyl)methylamino]propan-2-ol;hydrochloride
CID 17290383
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81002997
1-[[4-(diethylamino)-3-fluorophenyl]methylamino]propan-2-ol
CID 111440118

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol?
The IUPAC name of 5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol (CID 111448821) is 5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol.
What is the SMILES notation for 5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol?
The canonical SMILES for 5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol is CC(O)CC(C)CNCc1ccc(Cl)c(F)c1.
What is the InChIKey of 5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol?
The InChIKey is XLGFJAGOIVMWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-9(5-10(2)17)7-16-8-11-3-4-12(14)13(15)6-11/h3-4,6,9-10,16-17H,5,7-8H2,1-2H3.
What are the key properties of 5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol?
5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol has a molecular weight of 259.75 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-fluorophenyl)methylamino]-4-methylpentan-2-ol is sourced from PubChem (CID 111448821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).