5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol

C14H22FNO2 — CID 107200857

IUPAC5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol
SMILESC[C@H](O)c1ccc(N(C)CCCCCO)c(F)c1
InChIInChI=1S/C14H22FNO2/c1-11(18)12-6-7-14(13(15)10-12)16(2)8-4-3-5-9-17/h6-7,10-11,17-18H,3-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyVXSSEGQJPAGCEJ-NSHDSACASA-N
MW255.33 g/mol
LogP2.48
Rot. Bonds7

About 5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol

5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol (PubChem CID 107200857) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is 5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol.

Molecular Properties

Compound Name5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol
PubChem CID107200857
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC Name5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol
SMILESC[C@H](O)c1ccc(N(C)CCCCCO)c(F)c1
InChIInChI=1S/C14H22FNO2/c1-11(18)12-6-7-14(13(15)10-12)16(2)8-4-3-5-9-17/h6-7,10-11,17-18H,3-5,8-9H2,1-2H3/t11-/m0/s1
InChIKeyVXSSEGQJPAGCEJ-NSHDSACASA-N
XLogP2.48
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-fluoro-4-[methyl(pentyl)amino]phenyl]ethanol
CID 78939586
(1R)-1-[3-fluoro-4-[methyl(propyl)amino]phenyl]ethanol
CID 63370676
(1S)-1-[3-fluoro-4-[methyl(3-methylbutyl)amino]phenyl]ethanol
CID 55184298
1-[3-fluoro-4-[methyl(2-methylpropyl)amino]phenyl]ethanol
CID 43506175
(1S)-1-[3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]phenyl]ethanol
CID 79009341
2-[4-[(1S)-1-aminoethyl]-2-fluoro-N-methylanilino]ethanol
CID 78934460
1-[4-[butyl(2-hydroxyethyl)amino]-3-fluorophenyl]ethanol
CID 61445859
(1R)-1-[3-fluoro-4-[methyl(pentan-3-yl)amino]phenyl]ethanol
CID 63370901
1-[3-fluoro-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 61412978
(1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol
CID 78939739
1-[3-fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol
CID 54994585
(1R)-1-[4-[(4-bromophenyl)methyl-methylamino]-3-fluorophenyl]ethanol
CID 63370984

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol?
The IUPAC name of 5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol (CID 107200857) is 5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol.
What is the SMILES notation for 5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol?
The canonical SMILES for 5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol is C[C@H](O)c1ccc(N(C)CCCCCO)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol?
The InChIKey is VXSSEGQJPAGCEJ-NSHDSACASA-N. The full InChI is InChI=1S/C14H22FNO2/c1-11(18)12-6-7-14(13(15)10-12)16(2)8-4-3-5-9-17/h6-7,10-11,17-18H,3-5,8-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol?
5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol has a molecular weight of 255.33 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-methylanilino]pentan-1-ol is sourced from PubChem (CID 107200857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).