(1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol

C14H18FN3O — CID 97249720

IUPAC(1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol
SMILESC[C@@H](C[C@H](O)c1ccc(F)cc1)NCc1ncc[nH]1
InChIInChI=1S/C14H18FN3O/c1-10(18-9-14-16-6-7-17-14)8-13(19)11-2-4-12(15)5-3-11/h2-7,10,13,18-19H,8-9H2,1H3,(H,16,17)/t10-,13-/m0/s1
InChIKeyROUPFYVOHGMUDC-GWCFXTLKSA-N
MW263.32 g/mol
LogP2.15
Rot. Bonds6

About (1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol

(1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol (PubChem CID 97249720) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is (1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol.

Molecular Properties

Compound Name(1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol
PubChem CID97249720
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name(1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol
SMILESC[C@@H](C[C@H](O)c1ccc(F)cc1)NCc1ncc[nH]1
InChIInChI=1S/C14H18FN3O/c1-10(18-9-14-16-6-7-17-14)8-13(19)11-2-4-12(15)5-3-11/h2-7,10,13,18-19H,8-9H2,1H3,(H,16,17)/t10-,13-/m0/s1
InChIKeyROUPFYVOHGMUDC-GWCFXTLKSA-N
XLogP2.15
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-2-(1H-imidazol-2-ylmethylamino)propan-1-ol
CID 111422085
(1R,3R)-1-(4-fluorophenyl)-3-(1,3-thiazol-4-ylmethylamino)butan-1-ol
CID 97249715
4-[1-(1H-imidazol-2-ylmethylamino)ethyl]phenol
CID 64547217
(1R)-1-(3-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 81368803
N-(1H-imidazol-2-ylmethyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 54976562
2-(1H-imidazol-2-ylmethylamino)-1-(4-propan-2-yloxyphenyl)ethanol
CID 111422192
N-(1H-imidazol-2-ylmethyl)-4-methoxy-4-methylpentan-2-amine
CID 64531008
N-(1H-imidazol-2-ylmethyl)-1-(2-methylpropoxy)propan-2-amine
CID 115618900
1-(4-fluorophenyl)-3-methylbutan-1-ol
CID 60797473
3-(1H-imidazol-2-ylmethylamino)-N-propan-2-ylbutanamide
CID 115655790
(2R)-1-(1H-imidazol-2-ylmethylamino)propan-2-ol
CID 92763391
1-(4-ethylphenyl)-2-(1H-imidazol-2-yl)ethanol
CID 61082232

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol?
The IUPAC name of (1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol (CID 97249720) is (1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol.
What is the SMILES notation for (1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol?
The canonical SMILES for (1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol is C[C@@H](C[C@H](O)c1ccc(F)cc1)NCc1ncc[nH]1.
What is the InChIKey of (1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol?
The InChIKey is ROUPFYVOHGMUDC-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-10(18-9-14-16-6-7-17-14)8-13(19)11-2-4-12(15)5-3-11/h2-7,10,13,18-19H,8-9H2,1H3,(H,16,17)/t10-,13-/m0/s1.
What are the key properties of (1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol?
(1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol has a molecular weight of 263.32 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-(4-fluorophenyl)-3-(1H-imidazol-2-ylmethylamino)butan-1-ol is sourced from PubChem (CID 97249720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).