[1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol

C14H18Cl2FNO — CID 107572392

IUPAC[1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol
SMILESOCC1(CNc2cc(Cl)c(F)c(Cl)c2)CCCCC1
InChIInChI=1S/C14H18Cl2FNO/c15-11-6-10(7-12(16)13(11)17)18-8-14(9-19)4-2-1-3-5-14/h6-7,18-19H,1-5,8-9H2
InChIKeyIUJCCCPLAIECQS-UHFFFAOYSA-N
MW306.21 g/mol
LogP4.49
Rot. Bonds4

About [1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol

[1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol (PubChem CID 107572392) has the molecular formula C14H18Cl2FNO and a molecular weight of 306.21 g/mol. Its IUPAC name is [1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol
PubChem CID107572392
Molecular FormulaC14H18Cl2FNO
Molecular Weight306.21 g/mol
Exact Mass305.07
IUPAC Name[1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol
SMILESOCC1(CNc2cc(Cl)c(F)c(Cl)c2)CCCCC1
InChIInChI=1S/C14H18Cl2FNO/c15-11-6-10(7-12(16)13(11)17)18-8-14(9-19)4-2-1-3-5-14/h6-7,18-19H,1-5,8-9H2
InChIKeyIUJCCCPLAIECQS-UHFFFAOYSA-N
XLogP4.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol?
The IUPAC name of [1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol (CID 107572392) is [1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol.
What is the SMILES notation for [1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol?
The canonical SMILES for [1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol is OCC1(CNc2cc(Cl)c(F)c(Cl)c2)CCCCC1.
What is the InChIKey of [1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol?
The InChIKey is IUJCCCPLAIECQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FNO/c15-11-6-10(7-12(16)13(11)17)18-8-14(9-19)4-2-1-3-5-14/h6-7,18-19H,1-5,8-9H2.
What are the key properties of [1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol?
[1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol has a molecular weight of 306.21 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-4-fluoroanilino)methyl]cyclohexyl]methanol is sourced from PubChem (CID 107572392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).