cis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol

C20H23F2NO2 — CID 124744406

IUPACcis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol
SMILESC[C@H](Nc1ccc(O[C@@H]2CCCC[C@@H]2O)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C20H23F2NO2/c1-13(14-10-15(21)12-16(22)11-14)23-17-6-8-18(9-7-17)25-20-5-3-2-4-19(20)24/h6-13,19-20,23-24H,2-5H2,1H3/t13-,19-,20+/m0/s1
InChIKeyZXSVJCXXEVBMIH-QTJFZDIUSA-N
MW347.41 g/mol
LogP4.82
Rot. Bonds5

About cis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol

cis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol (PubChem CID 124744406) has the molecular formula C20H23F2NO2 and a molecular weight of 347.41 g/mol. Its IUPAC name is cis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol
PubChem CID124744406
Molecular FormulaC20H23F2NO2
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namecis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol
SMILESC[C@H](Nc1ccc(O[C@@H]2CCCC[C@@H]2O)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C20H23F2NO2/c1-13(14-10-15(21)12-16(22)11-14)23-17-6-8-18(9-7-17)25-20-5-3-2-4-19(20)24/h6-13,19-20,23-24H,2-5H2,1H3/t13-,19-,20+/m0/s1
InChIKeyZXSVJCXXEVBMIH-QTJFZDIUSA-N
XLogP4.82
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-methoxypropan-2-ylamino)phenoxy]cyclohexan-1-ol
CID 111477808
2-[4-[1-(5-fluoro-2-pyridinyl)propylamino]phenoxy]cyclohexan-1-ol
CID 110011606
2-amino-N-[4-(2-hydroxycyclohexyl)oxyphenyl]propanamide
CID 119329344
3-amino-2-(4-fluorophenyl)-N-[4-(2-hydroxycyclohexyl)oxyphenyl]propanamide;hydrochloride
CID 120634360
2-[3-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]cycloheptan-1-ol
CID 107720122
trans-(1S,2S)-2-(3-fluoro-4-methylphenoxy)cyclohexan-1-ol
CID 107170041
2-(3-fluoro-4-methylphenoxy)cyclohexan-1-ol
CID 107170051
trans-(1R,2R)-2-(3-fluorophenoxy)cyclohexan-1-ol
CID 102732532
2-[4-(4-pyrazol-1-ylbutan-2-ylamino)phenoxy]cyclohexan-1-ol
CID 110013529
N-[4-(2-hydroxycyclohexyl)oxyphenyl]propanamide
CID 111428793
(2R)-2-ethoxy-N-[4-[(1S,2S)-2-hydroxycyclohexyl]oxyphenyl]propanamide
CID 95772065
3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
CID 104775807

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol?
The IUPAC name of cis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol (CID 124744406) is cis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol.
What is the SMILES notation for cis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol?
The canonical SMILES for cis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol is C[C@H](Nc1ccc(O[C@@H]2CCCC[C@@H]2O)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of cis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol?
The InChIKey is ZXSVJCXXEVBMIH-QTJFZDIUSA-N. The full InChI is InChI=1S/C20H23F2NO2/c1-13(14-10-15(21)12-16(22)11-14)23-17-6-8-18(9-7-17)25-20-5-3-2-4-19(20)24/h6-13,19-20,23-24H,2-5H2,1H3/t13-,19-,20+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol?
cis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol has a molecular weight of 347.41 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]phenoxy]cyclohexan-1-ol is sourced from PubChem (CID 124744406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).