trans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol

C16H23F2NO4 — CID 95336181

IUPACtrans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol
SMILESCOc1cc(CN[C@H]2CCCC[C@@H]2O)cc(OC)c1OC(F)F
InChIInChI=1S/C16H23F2NO4/c1-21-13-7-10(8-14(22-2)15(13)23-16(17)18)9-19-11-5-3-4-6-12(11)20/h7-8,11-12,16,19-20H,3-6,9H2,1-2H3/t11-,12-/m0/s1
InChIKeyRQXHEVOMENPKIH-RYUDHWBXSA-N
MW331.36 g/mol
LogP2.70
Rot. Bonds7

About trans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol

trans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol (PubChem CID 95336181) has the molecular formula C16H23F2NO4 and a molecular weight of 331.36 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol
PubChem CID95336181
Molecular FormulaC16H23F2NO4
Molecular Weight331.36 g/mol
Exact Mass331.16
IUPAC Nametrans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol
SMILESCOc1cc(CN[C@H]2CCCC[C@@H]2O)cc(OC)c1OC(F)F
InChIInChI=1S/C16H23F2NO4/c1-21-13-7-10(8-14(22-2)15(13)23-16(17)18)9-19-11-5-3-4-6-12(11)20/h7-8,11-12,16,19-20H,3-6,9H2,1-2H3/t11-,12-/m0/s1
InChIKeyRQXHEVOMENPKIH-RYUDHWBXSA-N
XLogP2.70
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 62360308
2-[(3-fluoro-4-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 60612459
cis-(1S,2R)-2-[(4-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 39345640
cis-(1R,2S)-2-[(4-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 93317511
cis-(1R,2S)-2-[(7-methoxy-2-propan-2-yl-1,3-benzoxazol-5-yl)methylamino]cyclopentan-1-ol
CID 167273871
2-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]cycloheptan-1-ol
CID 104664000
4-[[(2-hydroxycyclohexyl)amino]methyl]-2,6-dimethylphenol
CID 62365273
trans-(1S,2S)-2-[(2,3-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 94414022
2-[(2,4-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 62365081
2-[(2-fluoro-3-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 104791760
cis-(1R,2S)-2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 124555929
(2R,4aS,8aR)-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 11945324

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol (CID 95336181) is trans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol is COc1cc(CN[C@H]2CCCC[C@@H]2O)cc(OC)c1OC(F)F.
What is the InChIKey of trans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol?
The InChIKey is RQXHEVOMENPKIH-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H23F2NO4/c1-21-13-7-10(8-14(22-2)15(13)23-16(17)18)9-19-11-5-3-4-6-12(11)20/h7-8,11-12,16,19-20H,3-6,9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol?
trans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol has a molecular weight of 331.36 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylamino]cyclohexan-1-ol is sourced from PubChem (CID 95336181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).