(1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol

C14H21FN2O — CID 78939384

IUPAC(1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
SMILESC[C@H](O)c1cc(F)ccc1N1CCCN(C)CC1
InChIInChI=1S/C14H21FN2O/c1-11(18)13-10-12(15)4-5-14(13)17-7-3-6-16(2)8-9-17/h4-5,10-11,18H,3,6-9H2,1-2H3/t11-/m0/s1
InChIKeyKEAHYIFFVMQNIW-NSHDSACASA-N
MW252.33 g/mol
LogP2.02
Rot. Bonds2

About (1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol

(1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol (PubChem CID 78939384) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is (1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
PubChem CID78939384
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name(1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol
SMILESC[C@H](O)c1cc(F)ccc1N1CCCN(C)CC1
InChIInChI=1S/C14H21FN2O/c1-11(18)13-10-12(15)4-5-14(13)17-7-3-6-16(2)8-9-17/h4-5,10-11,18H,3,6-9H2,1-2H3/t11-/m0/s1
InChIKeyKEAHYIFFVMQNIW-NSHDSACASA-N
XLogP2.02
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-1,4-diazepan-1-yl]ethanone
CID 78940715
(1S)-1-[5-fluoro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol
CID 78938471
1-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]-4-methylpiperidin-4-ol
CID 81097570
(1S)-1-[5-fluoro-2-(3-methylpiperidin-1-yl)phenyl]ethanol
CID 78939196
(1R)-1-[2-[4-(dimethylamino)piperidin-1-yl]-5-fluorophenyl]ethanol
CID 55184659
(1R)-1-[5-fluoro-2-(4-methoxypiperidin-1-yl)phenyl]ethanol
CID 55183365
1-[5-fluoro-2-[3-(2-hydroxyethyl)piperidin-1-yl]phenyl]ethanol
CID 107227955
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 43505896
(1S)-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939132
1-(5-fluoro-2-pyrrolidin-1-ylphenyl)ethanamine
CID 43188715
(1R)-N-[(1S)-1-[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]ethyl]-1-(4-fluorophenyl)ethanamine
CID 97322165
2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol
CID 107223420

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol?
The IUPAC name of (1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol (CID 78939384) is (1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol is C[C@H](O)c1cc(F)ccc1N1CCCN(C)CC1.
What is the InChIKey of (1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol?
The InChIKey is KEAHYIFFVMQNIW-NSHDSACASA-N. The full InChI is InChI=1S/C14H21FN2O/c1-11(18)13-10-12(15)4-5-14(13)17-7-3-6-16(2)8-9-17/h4-5,10-11,18H,3,6-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol?
(1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol has a molecular weight of 252.33 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanol is sourced from PubChem (CID 78939384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).