4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol

C19H28ClFN2O — CID 174386939

IUPAC4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol
SMILESOC1CCC(NCC2(Nc3ccc(F)c(Cl)c3)CCCCC2)CC1
InChIInChI=1S/C19H28ClFN2O/c20-17-12-15(6-9-18(17)21)23-19(10-2-1-3-11-19)13-22-14-4-7-16(24)8-5-14/h6,9,12,14,16,22-24H,1-5,7-8,10-11,13H2
InChIKeyQOOYHRNSVRSUFW-UHFFFAOYSA-N
MW354.90 g/mol
LogP4.49
Rot. Bonds5

About 4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol

4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol (PubChem CID 174386939) has the molecular formula C19H28ClFN2O and a molecular weight of 354.90 g/mol. Its IUPAC name is 4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol
PubChem CID174386939
Molecular FormulaC19H28ClFN2O
Molecular Weight354.90 g/mol
Exact Mass354.19
IUPAC Name4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol
SMILESOC1CCC(NCC2(Nc3ccc(F)c(Cl)c3)CCCCC2)CC1
InChIInChI=1S/C19H28ClFN2O/c20-17-12-15(6-9-18(17)21)23-19(10-2-1-3-11-19)13-22-14-4-7-16(24)8-5-14/h6,9,12,14,16,22-24H,1-5,7-8,10-11,13H2
InChIKeyQOOYHRNSVRSUFW-UHFFFAOYSA-N
XLogP4.49
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.90
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol?
The IUPAC name of 4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol (CID 174386939) is 4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol?
The canonical SMILES for 4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol is OC1CCC(NCC2(Nc3ccc(F)c(Cl)c3)CCCCC2)CC1.
What is the InChIKey of 4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol?
The InChIKey is QOOYHRNSVRSUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClFN2O/c20-17-12-15(6-9-18(17)21)23-19(10-2-1-3-11-19)13-22-14-4-7-16(24)8-5-14/h6,9,12,14,16,22-24H,1-5,7-8,10-11,13H2.
What are the key properties of 4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol?
4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol has a molecular weight of 354.90 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-chloro-4-fluoroanilino)cyclohexyl]methylamino]cyclohexan-1-ol is sourced from PubChem (CID 174386939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).