trans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol

C12H15ClFNO — CID 102731106

IUPACtrans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNO/c13-8-5-6-10(9(14)7-8)15-11-3-1-2-4-12(11)16/h5-7,11-12,15-16H,1-4H2/t11-,12-/m0/s1
InChIKeyMBPUEFYJIZWRNM-RYUDHWBXSA-N
MW243.71 g/mol
LogP3.19
Rot. Bonds2

About trans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol

trans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol (PubChem CID 102731106) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol
PubChem CID102731106
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Nametrans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol
SMILESO[C@H]1CCCC[C@@H]1Nc1ccc(Cl)cc1F
InChIInChI=1S/C12H15ClFNO/c13-8-5-6-10(9(14)7-8)15-11-3-1-2-4-12(11)16/h5-7,11-12,15-16H,1-4H2/t11-,12-/m0/s1
InChIKeyMBPUEFYJIZWRNM-RYUDHWBXSA-N
XLogP3.19
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,2S)-2-(2,5-dichloroanilino)cyclohexan-1-ol
CID 102730840
2-(4-bromo-2-fluoroanilino)cycloheptan-1-ol
CID 60898844
trans-(1R,2R)-2-(2,4,5-trifluoroanilino)cyclohexan-1-ol
CID 102731209
2-[2-fluoro-4-(trifluoromethyl)anilino]cyclohexan-1-ol
CID 103702887
2-(4-chloro-2-methylanilino)cyclopentan-1-ol
CID 25130591
trans-(1S,2S)-2-(2,5-dichloroanilino)cyclopentan-1-ol
CID 102732904
4-chloro-N-cyclohexyl-2-fluoroaniline
CID 43716554
trans-(1S,2S)-2-(2-chloro-5-fluoroanilino)cyclohexan-1-ol
CID 107528235
trans-(1S,2S)-2-(2-bromo-5-chloroanilino)cyclopentan-1-ol
CID 102733775
4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline
CID 79549651
trans-(1S,2S)-2-(2-fluoroanilino)cyclopentan-1-ol
CID 93345872
2-(2,4-difluoroanilino)cyclobutan-1-ol
CID 126856726

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol (CID 102731106) is trans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol is O[C@H]1CCCC[C@@H]1Nc1ccc(Cl)cc1F.
What is the InChIKey of trans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol?
The InChIKey is MBPUEFYJIZWRNM-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H15ClFNO/c13-8-5-6-10(9(14)7-8)15-11-3-1-2-4-12(11)16/h5-7,11-12,15-16H,1-4H2/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol?
trans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol has a molecular weight of 243.71 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(4-chloro-2-fluoroanilino)cyclohexan-1-ol is sourced from PubChem (CID 102731106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).